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

C60H71Cl3F5N5O13 — CID 157172222

IUPAC4-[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
SMILESCC(C)(C)OC(=O)NC(C)(C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(O)(CN)C(F)(F)F)c1.COc1cc(C(=O)CCC(C)(O)c2cc(C(C)(C)N)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OCCO.COc1cc(C(=O)O)ccc1OCCO.Cl
InChIInChI=1S/C28H32ClFN2O5.C22H26ClF4N3O3.C10H12O5.ClH/c1-27(2,31)19-15-22(17-5-7-21(30)20(29)13-17)32-26(16-19)28(3,35)10-9-23(34)18-6-8-24(37-12-11-33)25(14-18)36-4;1-19(2,3)33-18(31)30-20(4,5)13-9-16(12-6-7-15(24)14(23)8-12)29-17(10-13)21(32,11-28)22(25,26)27;1-14-9-6-7(10(12)13)2-3-8(9)15-5-4-11;/h5-8,13-16,33,35H,9-12,31H2,1-4H3;6-10,32H,11,28H2,1-5H3,(H,30,31);2-3,6,11H,4-5H2,1H3,(H,12,13);1H
InChIKeyLDBBDSHWLXZSFT-UHFFFAOYSA-N
MW1271.60 g/mol
LogP11.18
Rot. Bonds21

About 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

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 (PubChem CID 157172222) has the molecular formula C60H71Cl3F5N5O13 and a molecular weight of 1271.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID157172222
Molecular FormulaC60H71Cl3F5N5O13
Molecular Weight1271.60 g/mol
Exact Mass1269.40
IUPAC Name4-[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
SMILESCC(C)(C)OC(=O)NC(C)(C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(O)(CN)C(F)(F)F)c1.COc1cc(C(=O)CCC(C)(O)c2cc(C(C)(C)N)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OCCO.COc1cc(C(=O)O)ccc1OCCO.Cl
InChIInChI=1S/C28H32ClFN2O5.C22H26ClF4N3O3.C10H12O5.ClH/c1-27(2,31)19-15-22(17-5-7-21(30)20(29)13-17)32-26(16-19)28(3,35)10-9-23(34)18-6-8-24(37-12-11-33)25(14-18)36-4;1-19(2,3)33-18(31)30-20(4,5)13-9-16(12-6-7-15(24)14(23)8-12)29-17(10-13)21(32,11-28)22(25,26)27;1-14-9-6-7(10(12)13)2-3-8(9)15-5-4-11;/h5-8,13-16,33,35H,9-12,31H2,1-4H3;6-10,32H,11,28H2,1-5H3,(H,30,31);2-3,6,11H,4-5H2,1H3,(H,12,13);1H
InChIKeyLDBBDSHWLXZSFT-UHFFFAOYSA-N
XLogP11.18
TPSA288.36 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001271.60
LogP ≤ 511.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze 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 with MolForge

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Related Compounds

N-[(2R)-2-[(3S)-3-amino-7-(3-chloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-ethoxy-3-methoxybenzamide
CID 117923975
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
N-[2-[6-(3-chloro-4-fluorophenyl)-4-[(2S)-2-methylazetidin-2-yl]pyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
CID 117924035
benzyl N-[2-[2-chloro-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
CID 117924194
N-[2-[4-(2-acetamidopropan-2-yl)-6-(3-chloro-4-fluorophenyl)pyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
CID 117924243
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxypyridin-2-yl]-2-hydroxypropyl]-4-(2,2-difluoroethoxy)-3-methoxybenzamide
CID 117924252
N-[3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide
CID 117924256
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 117924260
N-[3-acetamido-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 117924263
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxy-3-(2-oxopiperazin-1-yl)propyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 117924267
N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)pyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxy-2-methylpropoxy)-3-methoxybenzamide
CID 117924270
Tert-butyl 4-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxy-3-[[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoyl]amino]propyl]-3-oxopiperazine-1-carboxylate
CID 117924273

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NC(C)(C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(O)(CN)C(F)(F)F)c1.COc1cc(C(=O)CCC(C)(O)c2cc(C(C)(C)N)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OCCO.COc1cc(C(=O)O)ccc1OCCO.Cl.
What is the InChIKey of 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?
The InChIKey is LDBBDSHWLXZSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN2O5.C22H26ClF4N3O3.C10H12O5.ClH/c1-27(2,31)19-15-22(17-5-7-21(30)20(29)13-17)32-26(16-19)28(3,35)10-9-23(34)18-6-8-24(37-12-11-33)25(14-18)36-4;1-19(2,3)33-18(31)30-20(4,5)13-9-16(12-6-7-15(24)14(23)8-12)29-17(10-13)21(32,11-28)22(25,26)27;1-14-9-6-7(10(12)13)2-3-8(9)15-5-4-11;/h5-8,13-16,33,35H,9-12,31H2,1-4H3;6-10,32H,11,28H2,1-5H3,(H,30,31);2-3,6,11H,4-5H2,1H3,(H,12,13);1H.
What are the key properties of 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?
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 has a molecular weight of 1271.60 g/mol, XLogP of 11.18, 21 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157172222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).