benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(4-cyanophenyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(4-cyanophenyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2,6-dichloro-4-pyridinyl)propan-2-yl]carbamate;2,6-dichloropyridine-4-carbonitrile

C161H150Cl5F9N20O19 — CID 167661789

IUPACbenzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(4-cyanophenyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(4-cyanophenyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2,6-dichloro-4-pyridinyl)propan-2-yl]carbamate;2,6-dichloropyridine-4-carbonitrile
SMILESC=C(c1cc(C(C)(C)NC(=O)OCc2ccccc2)cc(-c2ccc(C#N)cc2)n1)C(F)(F)F.CC(C)(NC(=O)OCc1ccccc1)c1cc(-c2ccc(C#N)cc2)nc(C(O)(CN)C(F)(F)F)c1.CC(C)(NC(=O)OCc1ccccc1)c1cc(Cl)nc(-c2ccc(C#N)cc2)c1.CC(C)(NC(=O)OCc1ccccc1)c1cc(Cl)nc(Cl)c1.CCC(O)(c1cc(C(C)(C)NC(=O)OCc2ccccc2)cc(-c2ccc(C#N)cc2)n1)C(F)(F)F.COc1cc(C(=O)CCC(C)(O)c2cc(C(C)(C)NC(=O)OCc3ccccc3)cc(-c3ccc(C#N)cc3)n2)ccc1OCCO.N#Cc1cc(Cl)nc(Cl)c1
InChIInChI=1S/C37H39N3O7.C27H26F3N3O3.C26H25F3N4O3.C26H22F3N3O2.C23H20ClN3O2.C16H16Cl2N2O2.C6H2Cl2N2/c1-36(2,40-35(43)47-24-26-8-6-5-7-9-26)29-21-30(27-12-10-25(23-38)11-13-27)39-34(22-29)37(3,44)17-16-31(42)28-14-15-32(46-19-18-41)33(20-28)45-4;1-4-26(35,27(28,29)30)23-15-21(14-22(32-23)20-12-10-18(16-31)11-13-20)25(2,3)33-24(34)36-17-19-8-6-5-7-9-19;1-24(2,33-23(34)36-15-18-6-4-3-5-7-18)20-12-21(19-10-8-17(14-30)9-11-19)32-22(13-20)25(35,16-31)26(27,28)29;1-17(26(27,28)29)22-13-21(14-23(31-22)20-11-9-18(15-30)10-12-20)25(2,3)32-24(33)34-16-19-7-5-4-6-8-19;1-23(2,27-22(28)29-15-17-6-4-3-5-7-17)19-12-20(26-21(24)13-19)18-10-8-16(14-25)9-11-18;1-16(2,12-8-13(17)19-14(18)9-12)20-15(21)22-10-11-6-4-3-5-7-11;7-5-1-4(3-9)2-6(8)10-5/h5-15,20-22,41,44H,16-19,24H2,1-4H3,(H,40,43);5-15,35H,4,17H2,1-3H3,(H,33,34);3-13,35H,15-16,31H2,1-2H3,(H,33,34);4-14H,1,16H2,2-3H3,(H,32,33);3-13H,15H2,1-2H3,(H,27,28);3-9H,10H2,1-2H3,(H,20,21);1-2H
InChIKeySBFGNBULUYUCSO-UHFFFAOYSA-N
MW3017.34 g/mol
LogP35.07
Rot. Bonds43

About benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(4-cyanophenyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(4-cyanophenyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2,6-dichloro-4-pyridinyl)propan-2-yl]carbamate;2,6-dichloropyridine-4-carbonitrile

benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(4-cyanophenyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(4-cyanophenyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2,6-dichloro-4-pyridinyl)propan-2-yl]carbamate;2,6-dichloropyridine-4-carbonitrile (PubChem CID 167661789) has the molecular formula C161H150Cl5F9N20O19 and a molecular weight of 3017.34 g/mol. Its IUPAC name is benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(4-cyanophenyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(4-cyanophenyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2,6-dichloro-4-pyridinyl)propan-2-yl]carbamate;2,6-dichloropyridine-4-carbonitrile.

Molecular Properties

Compound Namebenzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(4-cyanophenyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(4-cyanophenyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2,6-dichloro-4-pyridinyl)propan-2-yl]carbamate;2,6-dichloropyridine-4-carbonitrile
PubChem CID167661789
Molecular FormulaC161H150Cl5F9N20O19
Molecular Weight3017.34 g/mol
Exact Mass3012.97
IUPAC Namebenzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(4-cyanophenyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(4-cyanophenyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2,6-dichloro-4-pyridinyl)propan-2-yl]carbamate;2,6-dichloropyridine-4-carbonitrile
SMILESC=C(c1cc(C(C)(C)NC(=O)OCc2ccccc2)cc(-c2ccc(C#N)cc2)n1)C(F)(F)F.CC(C)(NC(=O)OCc1ccccc1)c1cc(-c2ccc(C#N)cc2)nc(C(O)(CN)C(F)(F)F)c1.CC(C)(NC(=O)OCc1ccccc1)c1cc(Cl)nc(-c2ccc(C#N)cc2)c1.CC(C)(NC(=O)OCc1ccccc1)c1cc(Cl)nc(Cl)c1.CCC(O)(c1cc(C(C)(C)NC(=O)OCc2ccccc2)cc(-c2ccc(C#N)cc2)n1)C(F)(F)F.COc1cc(C(=O)CCC(C)(O)c2cc(C(C)(C)NC(=O)OCc3ccccc3)cc(-c3ccc(C#N)cc3)n2)ccc1OCCO.N#Cc1cc(Cl)nc(Cl)c1
InChIInChI=1S/C37H39N3O7.C27H26F3N3O3.C26H25F3N4O3.C26H22F3N3O2.C23H20ClN3O2.C16H16Cl2N2O2.C6H2Cl2N2/c1-36(2,40-35(43)47-24-26-8-6-5-7-9-26)29-21-30(27-12-10-25(23-38)11-13-27)39-34(22-29)37(3,44)17-16-31(42)28-14-15-32(46-19-18-41)33(20-28)45-4;1-4-26(35,27(28,29)30)23-15-21(14-22(32-23)20-12-10-18(16-31)11-13-20)25(2,3)33-24(34)36-17-19-8-6-5-7-9-19;1-24(2,33-23(34)36-15-18-6-4-3-5-7-18)20-12-21(19-10-8-17(14-30)9-11-19)32-22(13-20)25(35,16-31)26(27,28)29;1-17(26(27,28)29)22-13-21(14-23(31-22)20-11-9-18(15-30)10-12-20)25(2,3)32-24(33)34-16-19-7-5-4-6-8-19;1-23(2,27-22(28)29-15-17-6-4-3-5-7-17)19-12-20(26-21(24)13-19)18-10-8-16(14-25)9-11-18;1-16(2,12-8-13(17)19-14(18)9-12)20-15(21)22-10-11-6-4-3-5-7-11;7-5-1-4(3-9)2-6(8)10-5/h5-15,20-22,41,44H,16-19,24H2,1-4H3,(H,40,43);5-15,35H,4,17H2,1-3H3,(H,33,34);3-13,35H,15-16,31H2,1-2H3,(H,33,34);4-14H,1,16H2,2-3H3,(H,32,33);3-13H,15H2,1-2H3,(H,27,28);3-9H,10H2,1-2H3,(H,20,21);1-2H
InChIKeySBFGNBULUYUCSO-UHFFFAOYSA-N
XLogP35.07
TPSA605.42 Ų
H-Bond Donors11
H-Bond Acceptors33
Rotatable Bonds43
Heavy Atoms214
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003017.34
LogP ≤ 535.07
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(4-cyanophenyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(4-cyanophenyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2,6-dichloro-4-pyridinyl)propan-2-yl]carbamate;2,6-dichloropyridine-4-carbonitrile with MolForge

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Related Compounds

benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]-1-hydroxypropan-2-yl]carbamate
CID 117924019
benzyl N-[2-[2-(4-chlorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
CID 117924842
benzyl N-[2-[2-(4-cyanophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
CID 117936508
benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]-1-fluoropropan-2-yl]carbamate
CID 117936565
benzyl N-[2-[2-(4-cyanophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
CID 117936746
benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]-1-methoxypropan-2-yl]carbamate
CID 117936783
benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[3-[[4-(cyanomethoxy)-3-methoxybenzoyl]amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
CID 117936858
Methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 117936953
4-[4-(2-amino-1-fluoropropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-1-fluoropropan-2-yl]carbamate;4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoic acid;hydrochloride
CID 157053007
2-chloro-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile;2-isocyanoacetonitrile;2-methoxy-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile;[2-methoxy-6-methyl-4-(trifluoromethyl)-3-pyridinyl]methanamine;bis(3-[2-methoxy-6-methyl-4-(trifluoromethyl)-3-pyridinyl]-1-(4-phenoxyphenyl)propan-1-one);6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile;pentane-2,4-dione;4-phenoxybenzoic acid
CID 157124545
4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;4-(2-hydroxyethoxy)-3-methoxybenzoic acid;hydrochloride
CID 157172222
4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-5,5,5-trifluoro-4-hydroxypentan-1-one;tert-butyl N-[2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-[5-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;3-cyclopropyloxy-4-(2-hydroxyethoxy)benzoic acid
CID 157199239

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(4-cyanophenyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(4-cyanophenyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2,6-dichloro-4-pyridinyl)propan-2-yl]carbamate;2,6-dichloropyridine-4-carbonitrile?
The IUPAC name of benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(4-cyanophenyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(4-cyanophenyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2,6-dichloro-4-pyridinyl)propan-2-yl]carbamate;2,6-dichloropyridine-4-carbonitrile (CID 167661789) is benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(4-cyanophenyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(4-cyanophenyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2,6-dichloro-4-pyridinyl)propan-2-yl]carbamate;2,6-dichloropyridine-4-carbonitrile.
What is the SMILES notation for benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(4-cyanophenyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(4-cyanophenyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2,6-dichloro-4-pyridinyl)propan-2-yl]carbamate;2,6-dichloropyridine-4-carbonitrile?
The canonical SMILES for benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(4-cyanophenyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(4-cyanophenyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2,6-dichloro-4-pyridinyl)propan-2-yl]carbamate;2,6-dichloropyridine-4-carbonitrile is C=C(c1cc(C(C)(C)NC(=O)OCc2ccccc2)cc(-c2ccc(C#N)cc2)n1)C(F)(F)F.CC(C)(NC(=O)OCc1ccccc1)c1cc(-c2ccc(C#N)cc2)nc(C(O)(CN)C(F)(F)F)c1.CC(C)(NC(=O)OCc1ccccc1)c1cc(Cl)nc(-c2ccc(C#N)cc2)c1.CC(C)(NC(=O)OCc1ccccc1)c1cc(Cl)nc(Cl)c1.CCC(O)(c1cc(C(C)(C)NC(=O)OCc2ccccc2)cc(-c2ccc(C#N)cc2)n1)C(F)(F)F.COc1cc(C(=O)CCC(C)(O)c2cc(C(C)(C)NC(=O)OCc3ccccc3)cc(-c3ccc(C#N)cc3)n2)ccc1OCCO.N#Cc1cc(Cl)nc(Cl)c1.
What is the InChIKey of benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(4-cyanophenyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(4-cyanophenyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2,6-dichloro-4-pyridinyl)propan-2-yl]carbamate;2,6-dichloropyridine-4-carbonitrile?
The InChIKey is SBFGNBULUYUCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O7.C27H26F3N3O3.C26H25F3N4O3.C26H22F3N3O2.C23H20ClN3O2.C16H16Cl2N2O2.C6H2Cl2N2/c1-36(2,40-35(43)47-24-26-8-6-5-7-9-26)29-21-30(27-12-10-25(23-38)11-13-27)39-34(22-29)37(3,44)17-16-31(42)28-14-15-32(46-19-18-41)33(20-28)45-4;1-4-26(35,27(28,29)30)23-15-21(14-22(32-23)20-12-10-18(16-31)11-13-20)25(2,3)33-24(34)36-17-19-8-6-5-7-9-19;1-24(2,33-23(34)36-15-18-6-4-3-5-7-18)20-12-21(19-10-8-17(14-30)9-11-19)32-22(13-20)25(35,16-31)26(27,28)29;1-17(26(27,28)29)22-13-21(14-23(31-22)20-11-9-18(15-30)10-12-20)25(2,3)32-24(33)34-16-19-7-5-4-6-8-19;1-23(2,27-22(28)29-15-17-6-4-3-5-7-17)19-12-20(26-21(24)13-19)18-10-8-16(14-25)9-11-18;1-16(2,12-8-13(17)19-14(18)9-12)20-15(21)22-10-11-6-4-3-5-7-11;7-5-1-4(3-9)2-6(8)10-5/h5-15,20-22,41,44H,16-19,24H2,1-4H3,(H,40,43);5-15,35H,4,17H2,1-3H3,(H,33,34);3-13,35H,15-16,31H2,1-2H3,(H,33,34);4-14H,1,16H2,2-3H3,(H,32,33);3-13H,15H2,1-2H3,(H,27,28);3-9H,10H2,1-2H3,(H,20,21);1-2H.
What are the key properties of benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(4-cyanophenyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(4-cyanophenyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2,6-dichloro-4-pyridinyl)propan-2-yl]carbamate;2,6-dichloropyridine-4-carbonitrile?
benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(4-cyanophenyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(4-cyanophenyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2,6-dichloro-4-pyridinyl)propan-2-yl]carbamate;2,6-dichloropyridine-4-carbonitrile has a molecular weight of 3017.34 g/mol, XLogP of 35.07, 43 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(4-cyanophenyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(4-cyanophenyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2,6-dichloro-4-pyridinyl)propan-2-yl]carbamate;2,6-dichloropyridine-4-carbonitrile is sourced from PubChem (CID 167661789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).