4-amino-N-[2-[4-(2-amino-1,1-difluoro-2-oxoethyl)-6-(3-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]pentyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide

C30H29ClF5N5O3 — CID 169264668

IUPAC4-amino-N-[2-[4-(2-amino-1,1-difluoro-2-oxoethyl)-6-(3-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]pentyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
SMILESCCCC(CNC(=O)c1cc(/C=N/C2CC2)c(N)c(OC)c1)c1cc(C(F)(F)C(N)=O)c(F)c(-c2ccc(F)c(Cl)c2F)n1
InChIInChI=1S/C30H29ClF5N5O3/c1-3-4-14(12-40-28(42)15-9-16(13-39-17-5-6-17)26(37)22(10-15)44-2)21-11-19(30(35,36)29(38)43)25(34)27(41-21)18-7-8-20(32)23(31)24(18)33/h7-11,13-14,17H,3-6,12,37H2,1-2H3,(H2,38,43)(H,40,42)/b39-13+
InChIKeyCTWDWIQSFUZJJJ-BUADGAHVSA-N
MW638.04 g/mol
LogP5.88
Rot. Bonds12

About 4-amino-N-[2-[4-(2-amino-1,1-difluoro-2-oxoethyl)-6-(3-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]pentyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide

4-amino-N-[2-[4-(2-amino-1,1-difluoro-2-oxoethyl)-6-(3-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]pentyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide (PubChem CID 169264668) has the molecular formula C30H29ClF5N5O3 and a molecular weight of 638.04 g/mol. Its IUPAC name is 4-amino-N-[2-[4-(2-amino-1,1-difluoro-2-oxoethyl)-6-(3-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]pentyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide.

Molecular Properties

Compound Name4-amino-N-[2-[4-(2-amino-1,1-difluoro-2-oxoethyl)-6-(3-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]pentyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
PubChem CID169264668
Molecular FormulaC30H29ClF5N5O3
Molecular Weight638.04 g/mol
Exact Mass637.19
IUPAC Name4-amino-N-[2-[4-(2-amino-1,1-difluoro-2-oxoethyl)-6-(3-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]pentyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
SMILESCCCC(CNC(=O)c1cc(/C=N/C2CC2)c(N)c(OC)c1)c1cc(C(F)(F)C(N)=O)c(F)c(-c2ccc(F)c(Cl)c2F)n1
InChIInChI=1S/C30H29ClF5N5O3/c1-3-4-14(12-40-28(42)15-9-16(13-39-17-5-6-17)26(37)22(10-15)44-2)21-11-19(30(35,36)29(38)43)25(34)27(41-21)18-7-8-20(32)23(31)24(18)33/h7-11,13-14,17H,3-6,12,37H2,1-2H3,(H2,38,43)(H,40,42)/b39-13+
InChIKeyCTWDWIQSFUZJJJ-BUADGAHVSA-N
XLogP5.88
TPSA132.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.04
LogP ≤ 55.88
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'}

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Related Compounds

US20250073340, Example 12
CID 164591815
US20250073340, Example 11
CID 164591864
3-[6-chloro-4-[4-(trifluoromethoxy)anilino]pyridin-2-yl]-N-ethylbenzamide
CID 57941064
5-[[[4-[2-(2,3-Dichlorophenyl)ethyl-sulfinatoamino]-3-methoxybenzoyl]amino]methyl]-2-(trifluoromethyl)pyridine
CID 69181161
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(2-oxopyrrolidin-1-yl)benzamide
CID 73331542
2-chloro-N-[2-fluoro-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethoxy)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 89104184
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(diethylamino)benzamide
CID 90061774
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-fluoro-3-methoxybenzamide
CID 90062065
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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[4-(2-amino-1,1-difluoro-2-oxoethyl)-6-(3-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]pentyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide?
The IUPAC name of 4-amino-N-[2-[4-(2-amino-1,1-difluoro-2-oxoethyl)-6-(3-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]pentyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide (CID 169264668) is 4-amino-N-[2-[4-(2-amino-1,1-difluoro-2-oxoethyl)-6-(3-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]pentyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide.
What is the SMILES notation for 4-amino-N-[2-[4-(2-amino-1,1-difluoro-2-oxoethyl)-6-(3-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]pentyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide?
The canonical SMILES for 4-amino-N-[2-[4-(2-amino-1,1-difluoro-2-oxoethyl)-6-(3-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]pentyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide is CCCC(CNC(=O)c1cc(/C=N/C2CC2)c(N)c(OC)c1)c1cc(C(F)(F)C(N)=O)c(F)c(-c2ccc(F)c(Cl)c2F)n1.
What is the InChIKey of 4-amino-N-[2-[4-(2-amino-1,1-difluoro-2-oxoethyl)-6-(3-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]pentyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide?
The InChIKey is CTWDWIQSFUZJJJ-BUADGAHVSA-N. The full InChI is InChI=1S/C30H29ClF5N5O3/c1-3-4-14(12-40-28(42)15-9-16(13-39-17-5-6-17)26(37)22(10-15)44-2)21-11-19(30(35,36)29(38)43)25(34)27(41-21)18-7-8-20(32)23(31)24(18)33/h7-11,13-14,17H,3-6,12,37H2,1-2H3,(H2,38,43)(H,40,42)/b39-13+.
What are the key properties of 4-amino-N-[2-[4-(2-amino-1,1-difluoro-2-oxoethyl)-6-(3-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]pentyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide?
4-amino-N-[2-[4-(2-amino-1,1-difluoro-2-oxoethyl)-6-(3-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]pentyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide has a molecular weight of 638.04 g/mol, XLogP of 5.88, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-[4-(2-amino-1,1-difluoro-2-oxoethyl)-6-(3-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]pentyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide is sourced from PubChem (CID 169264668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).