4-amino-N-[(2S)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide

C32H27ClF6N4O4 — CID 169264789

IUPAC4-amino-N-[(2S)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide
SMILESCOc1cc(C(=O)NC[C@@](O)(c2cccc(F)c2)c2cc(C(C)(C)O)c(F)c(-c3cc(Cl)c(F)cc3F)n2)cc(/C=N/C(F)F)c1N
InChIInChI=1S/C32H27ClF6N4O4/c1-31(2,45)20-11-25(43-28(26(20)37)19-10-21(33)23(36)12-22(19)35)32(46,17-5-4-6-18(34)9-17)14-42-29(44)15-7-16(13-41-30(38)39)27(40)24(8-15)47-3/h4-13,30,45-46H,14,40H2,1-3H3,(H,42,44)/b41-13+/t32-/m1/s1
InChIKeyNMAIGERPUGWRHF-RGEGZZMBSA-N
MW681.03 g/mol
LogP6.08
Rot. Bonds10

About 4-amino-N-[(2S)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide

4-amino-N-[(2S)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide (PubChem CID 169264789) has the molecular formula C32H27ClF6N4O4 and a molecular weight of 681.03 g/mol. Its IUPAC name is 4-amino-N-[(2S)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide.

Molecular Properties

Compound Name4-amino-N-[(2S)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide
PubChem CID169264789
Molecular FormulaC32H27ClF6N4O4
Molecular Weight681.03 g/mol
Exact Mass680.16
IUPAC Name4-amino-N-[(2S)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide
SMILESCOc1cc(C(=O)NC[C@@](O)(c2cccc(F)c2)c2cc(C(C)(C)O)c(F)c(-c3cc(Cl)c(F)cc3F)n2)cc(/C=N/C(F)F)c1N
InChIInChI=1S/C32H27ClF6N4O4/c1-31(2,45)20-11-25(43-28(26(20)37)19-10-21(33)23(36)12-22(19)35)32(46,17-5-4-6-18(34)9-17)14-42-29(44)15-7-16(13-41-30(38)39)27(40)24(8-15)47-3/h4-13,30,45-46H,14,40H2,1-3H3,(H,42,44)/b41-13+/t32-/m1/s1
InChIKeyNMAIGERPUGWRHF-RGEGZZMBSA-N
XLogP6.08
TPSA130.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.03
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 4-amino-N-[(2S)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-methoxy-3-methyl-N-{(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-hydroxypropyl}cinnoline-6-carboxamide
CID 156896076
N-[(2S)-2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-methylquinoline-6-carboxamide
CID 156896242
8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide
CID 168823525
8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]-3-(trifluoromethyl)quinoline-6-carboxamide
CID 168823538
N-[(2S)-2-[5-chloro-3-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-methylquinoline-6-carboxamide
CID 168823548
3-cyclopropyl-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide
CID 168823570
3-(difluoromethyl)-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide
CID 168823582
3-(difluoromethyl)-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide
CID 168823617
2-fluoro-8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide
CID 168823621
3-(fluoromethyl)-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide
CID 168823650
N-[(2S)-2-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-methylquinoline-6-carboxamide
CID 168823658
US11420976, Example 56
CID 165436715

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2S)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide?
The IUPAC name of 4-amino-N-[(2S)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide (CID 169264789) is 4-amino-N-[(2S)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide.
What is the SMILES notation for 4-amino-N-[(2S)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide?
The canonical SMILES for 4-amino-N-[(2S)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide is COc1cc(C(=O)NC[C@@](O)(c2cccc(F)c2)c2cc(C(C)(C)O)c(F)c(-c3cc(Cl)c(F)cc3F)n2)cc(/C=N/C(F)F)c1N.
What is the InChIKey of 4-amino-N-[(2S)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide?
The InChIKey is NMAIGERPUGWRHF-RGEGZZMBSA-N. The full InChI is InChI=1S/C32H27ClF6N4O4/c1-31(2,45)20-11-25(43-28(26(20)37)19-10-21(33)23(36)12-22(19)35)32(46,17-5-4-6-18(34)9-17)14-42-29(44)15-7-16(13-41-30(38)39)27(40)24(8-15)47-3/h4-13,30,45-46H,14,40H2,1-3H3,(H,42,44)/b41-13+/t32-/m1/s1.
What are the key properties of 4-amino-N-[(2S)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide?
4-amino-N-[(2S)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide has a molecular weight of 681.03 g/mol, XLogP of 6.08, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(2S)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide is sourced from PubChem (CID 169264789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).