N-[3-[2-chloro-3-[[5-(dimethoxymethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-4-methyl-5-(piperidin-1-ylmethyl)pyridine-2-carboxamide

About N-[3-[2-chloro-3-[[5-(dimethoxymethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-4-methyl-5-(piperidin-1-ylmethyl)pyridine-2-carboxamide

N-[3-[2-chloro-3-[[5-(dimethoxymethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-4-methyl-5-(piperidin-1-ylmethyl)pyridine-2-carboxamide (PubChem CID 166735101) has the molecular formula C35H38ClN5O4 and a molecular weight of 628.17 g/mol. Its IUPAC name is N-[3-[2-chloro-3-[[5-(dimethoxymethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-4-methyl-5-(piperidin-1-ylmethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name	N-[3-[2-chloro-3-[[5-(dimethoxymethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-4-methyl-5-(piperidin-1-ylmethyl)pyridine-2-carboxamide
PubChem CID	166735101
Molecular Formula	C35H38ClN5O4
Molecular Weight	628.17 g/mol
Exact Mass	627.26
IUPAC Name	N-[3-[2-chloro-3-[[5-(dimethoxymethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-4-methyl-5-(piperidin-1-ylmethyl)pyridine-2-carboxamide
SMILES	COC(OC)c1ccc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C)c(CN5CCCCC5)cn4)c3C)c2Cl)nc1
InChI	InChI=1S/C35H38ClN5O4/c1-22-18-31(38-20-25(22)21-41-16-6-5-7-17-41)34(43)39-28-12-8-10-26(23(28)2)27-11-9-13-29(32(27)36)40-33(42)30-15-14-24(19-37-30)35(44-3)45-4/h8-15,18-20,35H,5-7,16-17,21H2,1-4H3,(H,39,43)(H,40,42)
InChIKey	XUJXLJBNZNDJIG-UHFFFAOYSA-N
XLogP	7.20
TPSA	105.68 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.17
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-chloro-3-[[5-(dimethoxymethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-4-methyl-5-(piperidin-1-ylmethyl)pyridine-2-carboxamide?

The IUPAC name of N-[3-[2-chloro-3-[[5-(dimethoxymethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-4-methyl-5-(piperidin-1-ylmethyl)pyridine-2-carboxamide (CID 166735101) is N-[3-[2-chloro-3-[[5-(dimethoxymethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-4-methyl-5-(piperidin-1-ylmethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[3-[2-chloro-3-[[5-(dimethoxymethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-4-methyl-5-(piperidin-1-ylmethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[3-[2-chloro-3-[[5-(dimethoxymethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-4-methyl-5-(piperidin-1-ylmethyl)pyridine-2-carboxamide is COC(OC)c1ccc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C)c(CN5CCCCC5)cn4)c3C)c2Cl)nc1.

What is the InChIKey of N-[3-[2-chloro-3-[[5-(dimethoxymethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-4-methyl-5-(piperidin-1-ylmethyl)pyridine-2-carboxamide?

The InChIKey is XUJXLJBNZNDJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38ClN5O4/c1-22-18-31(38-20-25(22)21-41-16-6-5-7-17-41)34(43)39-28-12-8-10-26(23(28)2)27-11-9-13-29(32(27)36)40-33(42)30-15-14-24(19-37-30)35(44-3)45-4/h8-15,18-20,35H,5-7,16-17,21H2,1-4H3,(H,39,43)(H,40,42).

What are the key properties of N-[3-[2-chloro-3-[[5-(dimethoxymethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-4-methyl-5-(piperidin-1-ylmethyl)pyridine-2-carboxamide?

N-[3-[2-chloro-3-[[5-(dimethoxymethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-4-methyl-5-(piperidin-1-ylmethyl)pyridine-2-carboxamide has a molecular weight of 628.17 g/mol, XLogP of 7.20, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-chloro-3-[[5-(dimethoxymethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-4-methyl-5-(piperidin-1-ylmethyl)pyridine-2-carboxamide is sourced from PubChem (CID 166735101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).