potassium [4-amino-3-(cyclopropyliminomethyl)-5-methoxyphenyl]-[2-[6-(5-chloro-2,4-difluorophenyl)-4-(1-cyanocyclopropyl)-5-fluoro-2-pyridinyl]pentyl]azanide

C31H30ClF3KN5O — CID 169265064

IUPACpotassium [4-amino-3-(cyclopropyliminomethyl)-5-methoxyphenyl]-[2-[6-(5-chloro-2,4-difluorophenyl)-4-(1-cyanocyclopropyl)-5-fluoro-2-pyridinyl]pentyl]azanide
SMILESCCCC(C[N-]c1cc(/C=N/C2CC2)c(N)c(OC)c1)c1cc(C2(C#N)CC2)c(F)c(-c2cc(Cl)c(F)cc2F)n1.[K+]
InChIInChI=1S/C31H30ClF3N5O.K/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;/h9-13,15,17,19H,3-8,14,37H2,1-2H3;/q-1;+1/b38-15+;
InChIKeyBVEJMUPODRJUBC-VSGHFWFWSA-N
MW620.16 g/mol
LogP5.14
Rot. Bonds11

About potassium [4-amino-3-(cyclopropyliminomethyl)-5-methoxyphenyl]-[2-[6-(5-chloro-2,4-difluorophenyl)-4-(1-cyanocyclopropyl)-5-fluoro-2-pyridinyl]pentyl]azanide

potassium [4-amino-3-(cyclopropyliminomethyl)-5-methoxyphenyl]-[2-[6-(5-chloro-2,4-difluorophenyl)-4-(1-cyanocyclopropyl)-5-fluoro-2-pyridinyl]pentyl]azanide (PubChem CID 169265064) has the molecular formula C31H30ClF3KN5O and a molecular weight of 620.16 g/mol. Its IUPAC name is potassium [4-amino-3-(cyclopropyliminomethyl)-5-methoxyphenyl]-[2-[6-(5-chloro-2,4-difluorophenyl)-4-(1-cyanocyclopropyl)-5-fluoro-2-pyridinyl]pentyl]azanide.

Molecular Properties

Compound Namepotassium [4-amino-3-(cyclopropyliminomethyl)-5-methoxyphenyl]-[2-[6-(5-chloro-2,4-difluorophenyl)-4-(1-cyanocyclopropyl)-5-fluoro-2-pyridinyl]pentyl]azanide
PubChem CID169265064
Molecular FormulaC31H30ClF3KN5O
Molecular Weight620.16 g/mol
Exact Mass619.17
IUPAC Namepotassium [4-amino-3-(cyclopropyliminomethyl)-5-methoxyphenyl]-[2-[6-(5-chloro-2,4-difluorophenyl)-4-(1-cyanocyclopropyl)-5-fluoro-2-pyridinyl]pentyl]azanide
SMILESCCCC(C[N-]c1cc(/C=N/C2CC2)c(N)c(OC)c1)c1cc(C2(C#N)CC2)c(F)c(-c2cc(Cl)c(F)cc2F)n1.[K+]
InChIInChI=1S/C31H30ClF3N5O.K/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;/h9-13,15,17,19H,3-8,14,37H2,1-2H3;/q-1;+1/b38-15+;
InChIKeyBVEJMUPODRJUBC-VSGHFWFWSA-N
XLogP5.14
TPSA98.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.16
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze potassium [4-amino-3-(cyclopropyliminomethyl)-5-methoxyphenyl]-[2-[6-(5-chloro-2,4-difluorophenyl)-4-(1-cyanocyclopropyl)-5-fluoro-2-pyridinyl]pentyl]azanide with MolForge

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Related Compounds

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
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

Frequently Asked Questions

What is the IUPAC name of potassium [4-amino-3-(cyclopropyliminomethyl)-5-methoxyphenyl]-[2-[6-(5-chloro-2,4-difluorophenyl)-4-(1-cyanocyclopropyl)-5-fluoro-2-pyridinyl]pentyl]azanide?
The IUPAC name of 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) is potassium [4-amino-3-(cyclopropyliminomethyl)-5-methoxyphenyl]-[2-[6-(5-chloro-2,4-difluorophenyl)-4-(1-cyanocyclopropyl)-5-fluoro-2-pyridinyl]pentyl]azanide.
What is the SMILES notation for potassium [4-amino-3-(cyclopropyliminomethyl)-5-methoxyphenyl]-[2-[6-(5-chloro-2,4-difluorophenyl)-4-(1-cyanocyclopropyl)-5-fluoro-2-pyridinyl]pentyl]azanide?
The canonical SMILES for potassium [4-amino-3-(cyclopropyliminomethyl)-5-methoxyphenyl]-[2-[6-(5-chloro-2,4-difluorophenyl)-4-(1-cyanocyclopropyl)-5-fluoro-2-pyridinyl]pentyl]azanide is CCCC(C[N-]c1cc(/C=N/C2CC2)c(N)c(OC)c1)c1cc(C2(C#N)CC2)c(F)c(-c2cc(Cl)c(F)cc2F)n1.[K+].
What is the InChIKey of potassium [4-amino-3-(cyclopropyliminomethyl)-5-methoxyphenyl]-[2-[6-(5-chloro-2,4-difluorophenyl)-4-(1-cyanocyclopropyl)-5-fluoro-2-pyridinyl]pentyl]azanide?
The InChIKey is BVEJMUPODRJUBC-VSGHFWFWSA-N. The full InChI is InChI=1S/C31H30ClF3N5O.K/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;/h9-13,15,17,19H,3-8,14,37H2,1-2H3;/q-1;+1/b38-15+;.
What are the key properties of potassium [4-amino-3-(cyclopropyliminomethyl)-5-methoxyphenyl]-[2-[6-(5-chloro-2,4-difluorophenyl)-4-(1-cyanocyclopropyl)-5-fluoro-2-pyridinyl]pentyl]azanide?
potassium [4-amino-3-(cyclopropyliminomethyl)-5-methoxyphenyl]-[2-[6-(5-chloro-2,4-difluorophenyl)-4-(1-cyanocyclopropyl)-5-fluoro-2-pyridinyl]pentyl]azanide has a molecular weight of 620.16 g/mol, XLogP of 5.14, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [4-amino-3-(cyclopropyliminomethyl)-5-methoxyphenyl]-[2-[6-(5-chloro-2,4-difluorophenyl)-4-(1-cyanocyclopropyl)-5-fluoro-2-pyridinyl]pentyl]azanide is sourced from PubChem (CID 169265064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).