4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide

C34H32ClF3N4O3 — CID 169264709

IUPAC4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(c2ccccc2)c2cc(C(C)(C)O)c(F)c(-c3cc(Cl)c(F)cc3F)n2)cc(/C=N/C2CC2)c1N
InChIInChI=1S/C34H32ClF3N4O3/c1-34(2,44)24-14-28(42-32(30(24)38)22-13-25(35)27(37)15-26(22)36)23(18-7-5-4-6-8-18)17-41-33(43)19-11-20(16-40-21-9-10-21)31(39)29(12-19)45-3/h4-8,11-16,21,23,44H,9-10,17,39H2,1-3H3,(H,41,43)/b40-16+
InChIKeyZPFVGQZFONTZJX-YQOHXEDVSA-N
MW637.10 g/mol
LogP6.78
Rot. Bonds10

About 4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide

4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide (PubChem CID 169264709) has the molecular formula C34H32ClF3N4O3 and a molecular weight of 637.10 g/mol. Its IUPAC name is 4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide.

Molecular Properties

Compound Name4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
PubChem CID169264709
Molecular FormulaC34H32ClF3N4O3
Molecular Weight637.10 g/mol
Exact Mass636.21
IUPAC Name4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(c2ccccc2)c2cc(C(C)(C)O)c(F)c(-c3cc(Cl)c(F)cc3F)n2)cc(/C=N/C2CC2)c1N
InChIInChI=1S/C34H32ClF3N4O3/c1-34(2,44)24-14-28(42-32(30(24)38)22-13-25(35)27(37)15-26(22)36)23(18-7-5-4-6-8-18)17-41-33(43)19-11-20(16-40-21-9-10-21)31(39)29(12-19)45-3/h4-8,11-16,21,23,44H,9-10,17,39H2,1-3H3,(H,41,43)/b40-16+
InChIKeyZPFVGQZFONTZJX-YQOHXEDVSA-N
XLogP6.78
TPSA109.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.10
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
CID 168272323
4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[(pyridin-2-ylmethylamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
CID 168275408
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-[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-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
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-4-methyl-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-8-methoxyquinoline-6-carboxamide
CID 123141151
N-[2-[6-(3-chloro-4-fluorophenyl)-4-propan-2-ylpyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide
CID 123399766

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide?
The IUPAC name of 4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide (CID 169264709) is 4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide.
What is the SMILES notation for 4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide?
The canonical SMILES for 4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide is COc1cc(C(=O)NCC(c2ccccc2)c2cc(C(C)(C)O)c(F)c(-c3cc(Cl)c(F)cc3F)n2)cc(/C=N/C2CC2)c1N.
What is the InChIKey of 4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide?
The InChIKey is ZPFVGQZFONTZJX-YQOHXEDVSA-N. The full InChI is InChI=1S/C34H32ClF3N4O3/c1-34(2,44)24-14-28(42-32(30(24)38)22-13-25(35)27(37)15-26(22)36)23(18-7-5-4-6-8-18)17-41-33(43)19-11-20(16-40-21-9-10-21)31(39)29(12-19)45-3/h4-8,11-16,21,23,44H,9-10,17,39H2,1-3H3,(H,41,43)/b40-16+.
What are the key properties of 4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide?
4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide has a molecular weight of 637.10 g/mol, XLogP of 6.78, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide is sourced from PubChem (CID 169264709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).