N-[2-chloro-3-[3-[7-cyano-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxamide

C34H32ClN7O2 — CID 135176309

About N-[2-chloro-3-[3-[7-cyano-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxamide

N-[2-chloro-3-[3-[7-cyano-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxamide (PubChem CID 135176309) has the molecular formula C34H32ClN7O2 and a molecular weight of 606.13 g/mol. Its IUPAC name is N-[2-chloro-3-[3-[7-cyano-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-3-[3-[7-cyano-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxamide
• PubChem CID: 135176309
• Molecular Formula: C34H32ClN7O2
• Molecular Weight: 606.13 g/mol
• Exact Mass: 605.23
• IUPAC Name: N-[2-chloro-3-[3-[7-cyano-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxamide
• SMILES: Cc1c(-c2nc3cc(CN4CCCC4)cc(C#N)c3o2)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCNC3)c1Cl
• InChI: InChI=1S/C34H32ClN7O2/c1-20-23(25-9-6-10-26(30(25)35)39-33(43)32-38-28-18-37-12-11-29(28)41(32)2)7-5-8-24(20)34-40-27-16-21(19-42-13-3-4-14-42)15-22(17-36)31(27)44-34/h5-10,15-16,37H,3-4,11-14,18-19H2,1-2H3,(H,39,43)
• InChIKey: YAPICGWOVTUWJX-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 112.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.13
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[3-[7-cyano-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxamide?

The IUPAC name of N-[2-chloro-3-[3-[7-cyano-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxamide (CID 135176309) is N-[2-chloro-3-[3-[7-cyano-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxamide.

What is the SMILES notation for N-[2-chloro-3-[3-[7-cyano-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxamide?

The canonical SMILES for N-[2-chloro-3-[3-[7-cyano-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxamide is Cc1c(-c2nc3cc(CN4CCCC4)cc(C#N)c3o2)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCNC3)c1Cl.

What is the InChIKey of N-[2-chloro-3-[3-[7-cyano-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxamide?

The InChIKey is YAPICGWOVTUWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClN7O2/c1-20-23(25-9-6-10-26(30(25)35)39-33(43)32-38-28-18-37-12-11-29(28)41(32)2)7-5-8-24(20)34-40-27-16-21(19-42-13-3-4-14-42)15-22(17-36)31(27)44-34/h5-10,15-16,37H,3-4,11-14,18-19H2,1-2H3,(H,39,43).

What are the key properties of N-[2-chloro-3-[3-[7-cyano-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxamide?

N-[2-chloro-3-[3-[7-cyano-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxamide has a molecular weight of 606.13 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-3-[3-[7-cyano-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxamide is sourced from PubChem (CID 135176309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).