2-amino-5-[2-chloro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-N-(4-methylcyclohexyl)pyridine-3-carboxamide

C25H33ClN4O — CID 174338467

IUPAC2-amino-5-[2-chloro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-N-(4-methylcyclohexyl)pyridine-3-carboxamide
SMILESCC1CCC(NC(=O)c2cc(-c3ccc(CN4CCCC4C)cc3Cl)cnc2N)CC1
InChIInChI=1S/C25H33ClN4O/c1-16-5-8-20(9-6-16)29-25(31)22-13-19(14-28-24(22)27)21-10-7-18(12-23(21)26)15-30-11-3-4-17(30)2/h7,10,12-14,16-17,20H,3-6,8-9,11,15H2,1-2H3,(H2,27,28)(H,29,31)
InChIKeyZVZBPJPOZZUFPS-UHFFFAOYSA-N
MW441.02 g/mol
LogP5.28
Rot. Bonds5

About 2-amino-5-[2-chloro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-N-(4-methylcyclohexyl)pyridine-3-carboxamide

2-amino-5-[2-chloro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-N-(4-methylcyclohexyl)pyridine-3-carboxamide (PubChem CID 174338467) has the molecular formula C25H33ClN4O and a molecular weight of 441.02 g/mol. Its IUPAC name is 2-amino-5-[2-chloro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-N-(4-methylcyclohexyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-[2-chloro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-N-(4-methylcyclohexyl)pyridine-3-carboxamide
PubChem CID174338467
Molecular FormulaC25H33ClN4O
Molecular Weight441.02 g/mol
Exact Mass440.23
IUPAC Name2-amino-5-[2-chloro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-N-(4-methylcyclohexyl)pyridine-3-carboxamide
SMILESCC1CCC(NC(=O)c2cc(-c3ccc(CN4CCCC4C)cc3Cl)cnc2N)CC1
InChIInChI=1S/C25H33ClN4O/c1-16-5-8-20(9-6-16)29-25(31)22-13-19(14-28-24(22)27)21-10-7-18(12-23(21)26)15-30-11-3-4-17(30)2/h7,10,12-14,16-17,20H,3-6,8-9,11,15H2,1-2H3,(H2,27,28)(H,29,31)
InChIKeyZVZBPJPOZZUFPS-UHFFFAOYSA-N
XLogP5.28
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.02
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-chloro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-N-(4-methylcyclohexyl)pyridine-3-carboxamide?
The IUPAC name of 2-amino-5-[2-chloro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-N-(4-methylcyclohexyl)pyridine-3-carboxamide (CID 174338467) is 2-amino-5-[2-chloro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-N-(4-methylcyclohexyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-5-[2-chloro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-N-(4-methylcyclohexyl)pyridine-3-carboxamide?
The canonical SMILES for 2-amino-5-[2-chloro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-N-(4-methylcyclohexyl)pyridine-3-carboxamide is CC1CCC(NC(=O)c2cc(-c3ccc(CN4CCCC4C)cc3Cl)cnc2N)CC1.
What is the InChIKey of 2-amino-5-[2-chloro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-N-(4-methylcyclohexyl)pyridine-3-carboxamide?
The InChIKey is ZVZBPJPOZZUFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O/c1-16-5-8-20(9-6-16)29-25(31)22-13-19(14-28-24(22)27)21-10-7-18(12-23(21)26)15-30-11-3-4-17(30)2/h7,10,12-14,16-17,20H,3-6,8-9,11,15H2,1-2H3,(H2,27,28)(H,29,31).
What are the key properties of 2-amino-5-[2-chloro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-N-(4-methylcyclohexyl)pyridine-3-carboxamide?
2-amino-5-[2-chloro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-N-(4-methylcyclohexyl)pyridine-3-carboxamide has a molecular weight of 441.02 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-chloro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-N-(4-methylcyclohexyl)pyridine-3-carboxamide is sourced from PubChem (CID 174338467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).