4-amino-N-[(2R)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-[(E)-(1-fluorocyclopropyl)iminomethyl]-5-methoxybenzamide

C34H31ClF4N4O3 — CID 169264828

IUPAC4-amino-N-[(2R)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-[(E)-(1-fluorocyclopropyl)iminomethyl]-5-methoxybenzamide
SMILESCOc1cc(C(=O)NC[C@@H](c2ccccc2)c2cc(C(C)(C)O)c(F)c(-c3ccc(F)c(Cl)c3F)n2)cc(/C=N/C2(F)CC2)c1N
InChIInChI=1S/C34H31ClF4N4O3/c1-33(2,45)23-15-25(43-31(29(23)38)21-9-10-24(36)27(35)28(21)37)22(18-7-5-4-6-8-18)17-41-32(44)19-13-20(16-42-34(39)11-12-34)30(40)26(14-19)46-3/h4-10,13-16,22,45H,11-12,17,40H2,1-3H3,(H,41,44)/b42-16+/t22-/m0/s1
InChIKeyATLVXZQQXXFYJK-MGPWMLFGSA-N
MW655.09 g/mol
LogP7.08
Rot. Bonds10

About 4-amino-N-[(2R)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-[(E)-(1-fluorocyclopropyl)iminomethyl]-5-methoxybenzamide

4-amino-N-[(2R)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-[(E)-(1-fluorocyclopropyl)iminomethyl]-5-methoxybenzamide (PubChem CID 169264828) has the molecular formula C34H31ClF4N4O3 and a molecular weight of 655.09 g/mol. Its IUPAC name is 4-amino-N-[(2R)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-[(E)-(1-fluorocyclopropyl)iminomethyl]-5-methoxybenzamide.

Molecular Properties

Compound Name4-amino-N-[(2R)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-[(E)-(1-fluorocyclopropyl)iminomethyl]-5-methoxybenzamide
PubChem CID169264828
Molecular FormulaC34H31ClF4N4O3
Molecular Weight655.09 g/mol
Exact Mass654.20
IUPAC Name4-amino-N-[(2R)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-[(E)-(1-fluorocyclopropyl)iminomethyl]-5-methoxybenzamide
SMILESCOc1cc(C(=O)NC[C@@H](c2ccccc2)c2cc(C(C)(C)O)c(F)c(-c3ccc(F)c(Cl)c3F)n2)cc(/C=N/C2(F)CC2)c1N
InChIInChI=1S/C34H31ClF4N4O3/c1-33(2,45)23-15-25(43-31(29(23)38)21-9-10-24(36)27(35)28(21)37)22(18-7-5-4-6-8-18)17-41-32(44)19-13-20(16-42-34(39)11-12-34)30(40)26(14-19)46-3/h4-10,13-16,22,45H,11-12,17,40H2,1-3H3,(H,41,44)/b42-16+/t22-/m0/s1
InChIKeyATLVXZQQXXFYJK-MGPWMLFGSA-N
XLogP7.08
TPSA109.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.09
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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
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-chloro-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 177643387
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-(2-oxopyrrolidin-1-yl)benzamide
CID 90062279
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxypyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]quinoline-6-carboxamide
CID 117924298
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-3-methoxy-4-(2-oxopyrrolidin-1-yl)benzamide
CID 117924334
4-acetamido-N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)pyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxybenzamide
CID 117924848
N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]pyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide
CID 117936717
N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)pyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide
CID 117936721
N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)pyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(methanesulfonamido)-3-methoxybenzamide
CID 117936800
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxypyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide
CID 117936992

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2R)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-[(E)-(1-fluorocyclopropyl)iminomethyl]-5-methoxybenzamide?
The IUPAC name of 4-amino-N-[(2R)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-[(E)-(1-fluorocyclopropyl)iminomethyl]-5-methoxybenzamide (CID 169264828) is 4-amino-N-[(2R)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-[(E)-(1-fluorocyclopropyl)iminomethyl]-5-methoxybenzamide.
What is the SMILES notation for 4-amino-N-[(2R)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-[(E)-(1-fluorocyclopropyl)iminomethyl]-5-methoxybenzamide?
The canonical SMILES for 4-amino-N-[(2R)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-[(E)-(1-fluorocyclopropyl)iminomethyl]-5-methoxybenzamide is COc1cc(C(=O)NC[C@@H](c2ccccc2)c2cc(C(C)(C)O)c(F)c(-c3ccc(F)c(Cl)c3F)n2)cc(/C=N/C2(F)CC2)c1N.
What is the InChIKey of 4-amino-N-[(2R)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-[(E)-(1-fluorocyclopropyl)iminomethyl]-5-methoxybenzamide?
The InChIKey is ATLVXZQQXXFYJK-MGPWMLFGSA-N. The full InChI is InChI=1S/C34H31ClF4N4O3/c1-33(2,45)23-15-25(43-31(29(23)38)21-9-10-24(36)27(35)28(21)37)22(18-7-5-4-6-8-18)17-41-32(44)19-13-20(16-42-34(39)11-12-34)30(40)26(14-19)46-3/h4-10,13-16,22,45H,11-12,17,40H2,1-3H3,(H,41,44)/b42-16+/t22-/m0/s1.
What are the key properties of 4-amino-N-[(2R)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-[(E)-(1-fluorocyclopropyl)iminomethyl]-5-methoxybenzamide?
4-amino-N-[(2R)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-[(E)-(1-fluorocyclopropyl)iminomethyl]-5-methoxybenzamide has a molecular weight of 655.09 g/mol, XLogP of 7.08, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(2R)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-[(E)-(1-fluorocyclopropyl)iminomethyl]-5-methoxybenzamide is sourced from PubChem (CID 169264828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).