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]-N-methylcarbamate;4-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoic acid;hydrochloride

C64H79Cl3F5N5O13 — CID 159184289

IUPACtert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate;4-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoic acid;hydrochloride
SMILESCN(C(=O)OC(C)(C)C)C(C)(C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(O)(CN)C(F)(F)F)c1.CNC(C)(C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(C)(O)CCC(=O)c2ccc(OC[C@@H](C)O)c(OC)c2)c1.COc1cc(C(=O)O)ccc1OC[C@@H](C)O.Cl
InChIInChI=1S/C30H36ClFN2O5.C23H28ClF4N3O3.C11H14O5.ClH/c1-18(35)17-39-26-10-8-20(14-27(26)38-6)25(36)11-12-30(4,37)28-16-21(29(2,3)33-5)15-24(34-28)19-7-9-23(32)22(31)13-19;1-20(2,3)34-19(32)31(6)21(4,5)14-10-17(13-7-8-16(25)15(24)9-13)30-18(11-14)22(33,12-29)23(26,27)28;1-7(12)6-16-9-4-3-8(11(13)14)5-10(9)15-2;/h7-10,13-16,18,33,35,37H,11-12,17H2,1-6H3;7-11,33H,12,29H2,1-6H3;3-5,7,12H,6H2,1-2H3,(H,13,14);1H/t18-,30?;;7-;/m1.1./s1
InChIKeyHAJGKFHHJWLOTQ-ZBEQKJNWSA-N
MW1327.71 g/mol
LogP12.56
Rot. Bonds22

About 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]-N-methylcarbamate;4-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoic acid;hydrochloride

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]-N-methylcarbamate;4-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoic acid;hydrochloride (PubChem CID 159184289) has the molecular formula C64H79Cl3F5N5O13 and a molecular weight of 1327.71 g/mol. Its IUPAC name is 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]-N-methylcarbamate;4-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoic acid;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate;4-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoic acid;hydrochloride
PubChem CID159184289
Molecular FormulaC64H79Cl3F5N5O13
Molecular Weight1327.71 g/mol
Exact Mass1325.47
IUPAC Nametert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate;4-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoic acid;hydrochloride
SMILESCN(C(=O)OC(C)(C)C)C(C)(C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(O)(CN)C(F)(F)F)c1.CNC(C)(C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(C)(O)CCC(=O)c2ccc(OC[C@@H](C)O)c(OC)c2)c1.COc1cc(C(=O)O)ccc1OC[C@@H](C)O.Cl
InChIInChI=1S/C30H36ClFN2O5.C23H28ClF4N3O3.C11H14O5.ClH/c1-18(35)17-39-26-10-8-20(14-27(26)38-6)25(36)11-12-30(4,37)28-16-21(29(2,3)33-5)15-24(34-28)19-7-9-23(32)22(31)13-19;1-20(2,3)34-19(32)31(6)21(4,5)14-10-17(13-7-8-16(25)15(24)9-13)30-18(11-14)22(33,12-29)23(26,27)28;1-7(12)6-16-9-4-3-8(11(13)14)5-10(9)15-2;/h7-10,13-16,18,33,35,37H,11-12,17H2,1-6H3;7-11,33H,12,29H2,1-6H3;3-5,7,12H,6H2,1-2H3,(H,13,14);1H/t18-,30?;;7-;/m1.1./s1
InChIKeyHAJGKFHHJWLOTQ-ZBEQKJNWSA-N
XLogP12.56
TPSA265.58 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001327.71
LogP ≤ 512.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Analyze 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]-N-methylcarbamate;4-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoic acid;hydrochloride with MolForge

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Related Compounds

US11420976, Example 24
CID 156809936
N-[2-[6-(3-chloro-4-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]-2-hydroxypropyl]-4-(cyclopropylmethoxy)-3-methoxybenzamide
CID 90659695
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-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 117924228
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

Frequently Asked Questions

What is the IUPAC name of 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]-N-methylcarbamate;4-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoic acid;hydrochloride?
The IUPAC name of 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]-N-methylcarbamate;4-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoic acid;hydrochloride (CID 159184289) is 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]-N-methylcarbamate;4-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoic acid;hydrochloride.
What is the SMILES notation for 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]-N-methylcarbamate;4-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoic acid;hydrochloride?
The canonical SMILES for 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]-N-methylcarbamate;4-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoic acid;hydrochloride is CN(C(=O)OC(C)(C)C)C(C)(C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(O)(CN)C(F)(F)F)c1.CNC(C)(C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(C)(O)CCC(=O)c2ccc(OC[C@@H](C)O)c(OC)c2)c1.COc1cc(C(=O)O)ccc1OC[C@@H](C)O.Cl.
What is the InChIKey of 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]-N-methylcarbamate;4-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoic acid;hydrochloride?
The InChIKey is HAJGKFHHJWLOTQ-ZBEQKJNWSA-N. The full InChI is InChI=1S/C30H36ClFN2O5.C23H28ClF4N3O3.C11H14O5.ClH/c1-18(35)17-39-26-10-8-20(14-27(26)38-6)25(36)11-12-30(4,37)28-16-21(29(2,3)33-5)15-24(34-28)19-7-9-23(32)22(31)13-19;1-20(2,3)34-19(32)31(6)21(4,5)14-10-17(13-7-8-16(25)15(24)9-13)30-18(11-14)22(33,12-29)23(26,27)28;1-7(12)6-16-9-4-3-8(11(13)14)5-10(9)15-2;/h7-10,13-16,18,33,35,37H,11-12,17H2,1-6H3;7-11,33H,12,29H2,1-6H3;3-5,7,12H,6H2,1-2H3,(H,13,14);1H/t18-,30?;;7-;/m1.1./s1.
What are the key properties of 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]-N-methylcarbamate;4-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoic acid;hydrochloride?
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]-N-methylcarbamate;4-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoic acid;hydrochloride has a molecular weight of 1327.71 g/mol, XLogP of 12.56, 22 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-N-methylcarbamate;4-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoic acid;hydrochloride is sourced from PubChem (CID 159184289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).