1-[6-[1-[4-amino-3-(cyclopropyliminomethyl)-5-methoxyanilino]pentan-2-yl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]cyclopropane-1-carbonitrile

C31H31ClF3N5O — CID 169265065

IUPAC1-[6-[1-[4-amino-3-(cyclopropyliminomethyl)-5-methoxyanilino]pentan-2-yl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]cyclopropane-1-carbonitrile
SMILESCCCC(CNc1cc(/C=N/C2CC2)c(N)c(OC)c1)c1cc(C2(C#N)CC2)c(F)c(-c2cc(Cl)c(F)cc2F)n1
InChIInChI=1S/C31H31ClF3N5O/c1-3-4-17(14-39-20-9-18(15-38-19-5-6-19)29(37)27(10-20)41-2)26-12-22(31(16-36)7-8-31)28(35)30(40-26)21-11-23(32)25(34)13-24(21)33/h9-13,15,17,19,39H,3-8,14,37H2,1-2H3/b38-15+
InChIKeyQUXRZUMZMVIXFM-DVRIZHICSA-N
MW582.07 g/mol
LogP7.54
Rot. Bonds11

About 1-[6-[1-[4-amino-3-(cyclopropyliminomethyl)-5-methoxyanilino]pentan-2-yl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]cyclopropane-1-carbonitrile

1-[6-[1-[4-amino-3-(cyclopropyliminomethyl)-5-methoxyanilino]pentan-2-yl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]cyclopropane-1-carbonitrile (PubChem CID 169265065) has the molecular formula C31H31ClF3N5O and a molecular weight of 582.07 g/mol. Its IUPAC name is 1-[6-[1-[4-amino-3-(cyclopropyliminomethyl)-5-methoxyanilino]pentan-2-yl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[6-[1-[4-amino-3-(cyclopropyliminomethyl)-5-methoxyanilino]pentan-2-yl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]cyclopropane-1-carbonitrile
PubChem CID169265065
Molecular FormulaC31H31ClF3N5O
Molecular Weight582.07 g/mol
Exact Mass581.22
IUPAC Name1-[6-[1-[4-amino-3-(cyclopropyliminomethyl)-5-methoxyanilino]pentan-2-yl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]cyclopropane-1-carbonitrile
SMILESCCCC(CNc1cc(/C=N/C2CC2)c(N)c(OC)c1)c1cc(C2(C#N)CC2)c(F)c(-c2cc(Cl)c(F)cc2F)n1
InChIInChI=1S/C31H31ClF3N5O/c1-3-4-17(14-39-20-9-18(15-38-19-5-6-19)29(37)27(10-20)41-2)26-12-22(31(16-36)7-8-31)28(35)30(40-26)21-11-23(32)25(34)13-24(21)33/h9-13,15,17,19,39H,3-8,14,37H2,1-2H3/b38-15+
InChIKeyQUXRZUMZMVIXFM-DVRIZHICSA-N
XLogP7.54
TPSA96.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.07
LogP ≤ 57.54
H-Bond Donors ≤ 52
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

1-[5-[4-Chloro-5-[(2,6-difluoro-3-methoxy-5-propan-2-ylanilino)methyl]-2-pyridinyl]-2-pyridinyl]cyclobutane-1-carbonitrile
CID 139454545
1-[5-[4-Chloro-5-[(2,6-difluoro-3-methoxy-5-methylanilino)methyl]-2-pyridinyl]-2-pyridinyl]cyclobutane-1-carbonitrile
CID 145142787
2-[6-[2-[4-amino-N-fluoro-3-(3-fluoropropyliminomethyl)-5-methoxyanilino]-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]propan-2-ol
CID 169265016
Potassium [4-amino-3-(cyclopropyliminomethyl)-5-methoxyphenyl]-[2-[6-(5-chloro-2,4-difluorophenyl)-4-(1-cyanocyclopropyl)-5-fluoro-2-pyridinyl]pentyl]azanide
CID 169265064

Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[4-amino-3-(cyclopropyliminomethyl)-5-methoxyanilino]pentan-2-yl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[6-[1-[4-amino-3-(cyclopropyliminomethyl)-5-methoxyanilino]pentan-2-yl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]cyclopropane-1-carbonitrile (CID 169265065) is 1-[6-[1-[4-amino-3-(cyclopropyliminomethyl)-5-methoxyanilino]pentan-2-yl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[6-[1-[4-amino-3-(cyclopropyliminomethyl)-5-methoxyanilino]pentan-2-yl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[6-[1-[4-amino-3-(cyclopropyliminomethyl)-5-methoxyanilino]pentan-2-yl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]cyclopropane-1-carbonitrile is CCCC(CNc1cc(/C=N/C2CC2)c(N)c(OC)c1)c1cc(C2(C#N)CC2)c(F)c(-c2cc(Cl)c(F)cc2F)n1.
What is the InChIKey of 1-[6-[1-[4-amino-3-(cyclopropyliminomethyl)-5-methoxyanilino]pentan-2-yl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]cyclopropane-1-carbonitrile?
The InChIKey is QUXRZUMZMVIXFM-DVRIZHICSA-N. The full InChI is InChI=1S/C31H31ClF3N5O/c1-3-4-17(14-39-20-9-18(15-38-19-5-6-19)29(37)27(10-20)41-2)26-12-22(31(16-36)7-8-31)28(35)30(40-26)21-11-23(32)25(34)13-24(21)33/h9-13,15,17,19,39H,3-8,14,37H2,1-2H3/b38-15+.
What are the key properties of 1-[6-[1-[4-amino-3-(cyclopropyliminomethyl)-5-methoxyanilino]pentan-2-yl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]cyclopropane-1-carbonitrile?
1-[6-[1-[4-amino-3-(cyclopropyliminomethyl)-5-methoxyanilino]pentan-2-yl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]cyclopropane-1-carbonitrile has a molecular weight of 582.07 g/mol, XLogP of 7.54, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-[4-amino-3-(cyclopropyliminomethyl)-5-methoxyanilino]pentan-2-yl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 169265065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).