3-[2-[4-chloro-N-(4-fluorobutyl)-2-methylanilino]-3-methylpent-2-enyl]-1-(4-methoxyphenyl)imidazo[4,5-c]pyridin-2-one

C30H34ClFN4O2 — CID 123596523

IUPAC3-[2-[4-chloro-N-(4-fluorobutyl)-2-methylanilino]-3-methylpent-2-enyl]-1-(4-methoxyphenyl)imidazo[4,5-c]pyridin-2-one
SMILESCCC(C)=C(Cn1c(=O)n(-c2ccc(OC)cc2)c2ccncc21)N(CCCCF)c1ccc(Cl)cc1C
InChIInChI=1S/C30H34ClFN4O2/c1-5-21(2)29(34(17-7-6-15-32)26-13-8-23(31)18-22(26)3)20-35-28-19-33-16-14-27(28)36(30(35)37)24-9-11-25(38-4)12-10-24/h8-14,16,18-19H,5-7,15,17,20H2,1-4H3
InChIKeySWCPTQQATIIZPJ-UHFFFAOYSA-N
MW537.08 g/mol
LogP7.10
Rot. Bonds11

About 3-[2-[4-chloro-N-(4-fluorobutyl)-2-methylanilino]-3-methylpent-2-enyl]-1-(4-methoxyphenyl)imidazo[4,5-c]pyridin-2-one

3-[2-[4-chloro-N-(4-fluorobutyl)-2-methylanilino]-3-methylpent-2-enyl]-1-(4-methoxyphenyl)imidazo[4,5-c]pyridin-2-one (PubChem CID 123596523) has the molecular formula C30H34ClFN4O2 and a molecular weight of 537.08 g/mol. Its IUPAC name is 3-[2-[4-chloro-N-(4-fluorobutyl)-2-methylanilino]-3-methylpent-2-enyl]-1-(4-methoxyphenyl)imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[2-[4-chloro-N-(4-fluorobutyl)-2-methylanilino]-3-methylpent-2-enyl]-1-(4-methoxyphenyl)imidazo[4,5-c]pyridin-2-one
PubChem CID123596523
Molecular FormulaC30H34ClFN4O2
Molecular Weight537.08 g/mol
Exact Mass536.24
IUPAC Name3-[2-[4-chloro-N-(4-fluorobutyl)-2-methylanilino]-3-methylpent-2-enyl]-1-(4-methoxyphenyl)imidazo[4,5-c]pyridin-2-one
SMILESCCC(C)=C(Cn1c(=O)n(-c2ccc(OC)cc2)c2ccncc21)N(CCCCF)c1ccc(Cl)cc1C
InChIInChI=1S/C30H34ClFN4O2/c1-5-21(2)29(34(17-7-6-15-32)26-13-8-23(31)18-22(26)3)20-35-28-19-33-16-14-27(28)36(30(35)37)24-9-11-25(38-4)12-10-24/h8-14,16,18-19H,5-7,15,17,20H2,1-4H3
InChIKeySWCPTQQATIIZPJ-UHFFFAOYSA-N
XLogP7.10
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.08
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-chloro-N-(4-fluorobutyl)-2-methylanilino]-3-methylpent-2-enyl]-1-(4-methoxyphenyl)imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[2-[4-chloro-N-(4-fluorobutyl)-2-methylanilino]-3-methylpent-2-enyl]-1-(4-methoxyphenyl)imidazo[4,5-c]pyridin-2-one (CID 123596523) is 3-[2-[4-chloro-N-(4-fluorobutyl)-2-methylanilino]-3-methylpent-2-enyl]-1-(4-methoxyphenyl)imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[2-[4-chloro-N-(4-fluorobutyl)-2-methylanilino]-3-methylpent-2-enyl]-1-(4-methoxyphenyl)imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[2-[4-chloro-N-(4-fluorobutyl)-2-methylanilino]-3-methylpent-2-enyl]-1-(4-methoxyphenyl)imidazo[4,5-c]pyridin-2-one is CCC(C)=C(Cn1c(=O)n(-c2ccc(OC)cc2)c2ccncc21)N(CCCCF)c1ccc(Cl)cc1C.
What is the InChIKey of 3-[2-[4-chloro-N-(4-fluorobutyl)-2-methylanilino]-3-methylpent-2-enyl]-1-(4-methoxyphenyl)imidazo[4,5-c]pyridin-2-one?
The InChIKey is SWCPTQQATIIZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN4O2/c1-5-21(2)29(34(17-7-6-15-32)26-13-8-23(31)18-22(26)3)20-35-28-19-33-16-14-27(28)36(30(35)37)24-9-11-25(38-4)12-10-24/h8-14,16,18-19H,5-7,15,17,20H2,1-4H3.
What are the key properties of 3-[2-[4-chloro-N-(4-fluorobutyl)-2-methylanilino]-3-methylpent-2-enyl]-1-(4-methoxyphenyl)imidazo[4,5-c]pyridin-2-one?
3-[2-[4-chloro-N-(4-fluorobutyl)-2-methylanilino]-3-methylpent-2-enyl]-1-(4-methoxyphenyl)imidazo[4,5-c]pyridin-2-one has a molecular weight of 537.08 g/mol, XLogP of 7.10, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-chloro-N-(4-fluorobutyl)-2-methylanilino]-3-methylpent-2-enyl]-1-(4-methoxyphenyl)imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 123596523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).