6-[2-[[4-amino-3-methoxy-5-(propyliminomethyl)benzoyl]amino]-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoropyridine-4-carboxamide

C32H29ClF3N5O3 — CID 169264815

IUPAC6-[2-[[4-amino-3-methoxy-5-(propyliminomethyl)benzoyl]amino]-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoropyridine-4-carboxamide
SMILESCCC/N=C/c1cc(C(=O)NCC(c2ccccc2)c2cc(C(N)=O)c(F)c(-c3cc(Cl)c(F)cc3F)n2)cc(OC)c1N
InChIInChI=1S/C32H29ClF3N5O3/c1-3-9-39-15-19-10-18(11-27(44-2)29(19)37)32(43)40-16-22(17-7-5-4-6-8-17)26-13-21(31(38)42)28(36)30(41-26)20-12-23(33)25(35)14-24(20)34/h4-8,10-15,22H,3,9,16,37H2,1-2H3,(H2,38,42)(H,40,43)/b39-15+
InChIKeyBMHQMUTZYYUQAB-AATKOCIRSA-N
MW624.06 g/mol
LogP5.90
Rot. Bonds11

About 6-[2-[[4-amino-3-methoxy-5-(propyliminomethyl)benzoyl]amino]-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoropyridine-4-carboxamide

6-[2-[[4-amino-3-methoxy-5-(propyliminomethyl)benzoyl]amino]-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoropyridine-4-carboxamide (PubChem CID 169264815) has the molecular formula C32H29ClF3N5O3 and a molecular weight of 624.06 g/mol. Its IUPAC name is 6-[2-[[4-amino-3-methoxy-5-(propyliminomethyl)benzoyl]amino]-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoropyridine-4-carboxamide.

Molecular Properties

Compound Name6-[2-[[4-amino-3-methoxy-5-(propyliminomethyl)benzoyl]amino]-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoropyridine-4-carboxamide
PubChem CID169264815
Molecular FormulaC32H29ClF3N5O3
Molecular Weight624.06 g/mol
Exact Mass623.19
IUPAC Name6-[2-[[4-amino-3-methoxy-5-(propyliminomethyl)benzoyl]amino]-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoropyridine-4-carboxamide
SMILESCCC/N=C/c1cc(C(=O)NCC(c2ccccc2)c2cc(C(N)=O)c(F)c(-c3cc(Cl)c(F)cc3F)n2)cc(OC)c1N
InChIInChI=1S/C32H29ClF3N5O3/c1-3-9-39-15-19-10-18(11-27(44-2)29(19)37)32(43)40-16-22(17-7-5-4-6-8-17)26-13-21(31(38)42)28(36)30(41-26)20-12-23(33)25(35)14-24(20)34/h4-8,10-15,22H,3,9,16,37H2,1-2H3,(H2,38,42)(H,40,43)/b39-15+
InChIKeyBMHQMUTZYYUQAB-AATKOCIRSA-N
XLogP5.90
TPSA132.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.06
LogP ≤ 55.90
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

3-Chloro-4-fluoro-N-{4-[6-(3-methoxyphenyl)pyridin-2-YL]phenyl}benzamide
CID 46090601
2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-3-oxo-N-(quinolin-3-ylmethyl)-1,4-benzoxazine-7-carboxamide
CID 10097079
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
2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-2-(4-fluoro-3-methoxyphenyl)quinolin-3-yl]-N-propan-2-ylacetamide
CID 69918798
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-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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[4-amino-3-methoxy-5-(propyliminomethyl)benzoyl]amino]-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoropyridine-4-carboxamide?
The IUPAC name of 6-[2-[[4-amino-3-methoxy-5-(propyliminomethyl)benzoyl]amino]-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoropyridine-4-carboxamide (CID 169264815) is 6-[2-[[4-amino-3-methoxy-5-(propyliminomethyl)benzoyl]amino]-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoropyridine-4-carboxamide.
What is the SMILES notation for 6-[2-[[4-amino-3-methoxy-5-(propyliminomethyl)benzoyl]amino]-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoropyridine-4-carboxamide?
The canonical SMILES for 6-[2-[[4-amino-3-methoxy-5-(propyliminomethyl)benzoyl]amino]-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoropyridine-4-carboxamide is CCC/N=C/c1cc(C(=O)NCC(c2ccccc2)c2cc(C(N)=O)c(F)c(-c3cc(Cl)c(F)cc3F)n2)cc(OC)c1N.
What is the InChIKey of 6-[2-[[4-amino-3-methoxy-5-(propyliminomethyl)benzoyl]amino]-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoropyridine-4-carboxamide?
The InChIKey is BMHQMUTZYYUQAB-AATKOCIRSA-N. The full InChI is InChI=1S/C32H29ClF3N5O3/c1-3-9-39-15-19-10-18(11-27(44-2)29(19)37)32(43)40-16-22(17-7-5-4-6-8-17)26-13-21(31(38)42)28(36)30(41-26)20-12-23(33)25(35)14-24(20)34/h4-8,10-15,22H,3,9,16,37H2,1-2H3,(H2,38,42)(H,40,43)/b39-15+.
What are the key properties of 6-[2-[[4-amino-3-methoxy-5-(propyliminomethyl)benzoyl]amino]-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoropyridine-4-carboxamide?
6-[2-[[4-amino-3-methoxy-5-(propyliminomethyl)benzoyl]amino]-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoropyridine-4-carboxamide has a molecular weight of 624.06 g/mol, XLogP of 5.90, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[4-amino-3-methoxy-5-(propyliminomethyl)benzoyl]amino]-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoropyridine-4-carboxamide is sourced from PubChem (CID 169264815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).