N-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]ethynyl]-4-(1H-pyrazol-5-ylmethylsulfonyl)benzamide

C35H35N7O4S — CID 172616384

About N-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]ethynyl]-4-(1H-pyrazol-5-ylmethylsulfonyl)benzamide

N-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]ethynyl]-4-(1H-pyrazol-5-ylmethylsulfonyl)benzamide (PubChem CID 172616384) has the molecular formula C35H35N7O4S and a molecular weight of 649.78 g/mol. Its IUPAC name is N-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]ethynyl]-4-(1H-pyrazol-5-ylmethylsulfonyl)benzamide.

Molecular Properties

• Compound Name: N-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]ethynyl]-4-(1H-pyrazol-5-ylmethylsulfonyl)benzamide
• PubChem CID: 172616384
• Molecular Formula: C35H35N7O4S
• Molecular Weight: 649.78 g/mol
• Exact Mass: 649.25
• IUPAC Name: N-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]ethynyl]-4-(1H-pyrazol-5-ylmethylsulfonyl)benzamide
• SMILES: O=C(NCCN1CCCCC1)c1ccc(C#Cc2cc(C(=O)NCc3ccn4ccnc4c3)ccc2S(=O)(=O)Cc2ccn[nH]2)cc1
• InChI: InChI=1S/C35H35N7O4S/c43-34(37-15-20-41-17-2-1-3-18-41)28-7-4-26(5-8-28)6-9-29-23-30(10-11-32(29)47(45,46)25-31-12-14-39-40-31)35(44)38-24-27-13-19-42-21-16-36-33(42)22-27/h4-5,7-8,10-14,16,19,21-23H,1-3,15,17-18,20,24-25H2,(H,37,43)(H,38,44)(H,39,40)
• InChIKey: NNZLPDYWROFXDI-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 141.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.78
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]ethynyl]-4-(1H-pyrazol-5-ylmethylsulfonyl)benzamide?

The IUPAC name of N-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]ethynyl]-4-(1H-pyrazol-5-ylmethylsulfonyl)benzamide (CID 172616384) is N-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]ethynyl]-4-(1H-pyrazol-5-ylmethylsulfonyl)benzamide.

What is the SMILES notation for N-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]ethynyl]-4-(1H-pyrazol-5-ylmethylsulfonyl)benzamide?

The canonical SMILES for N-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]ethynyl]-4-(1H-pyrazol-5-ylmethylsulfonyl)benzamide is O=C(NCCN1CCCCC1)c1ccc(C#Cc2cc(C(=O)NCc3ccn4ccnc4c3)ccc2S(=O)(=O)Cc2ccn[nH]2)cc1.

What is the InChIKey of N-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]ethynyl]-4-(1H-pyrazol-5-ylmethylsulfonyl)benzamide?

The InChIKey is NNZLPDYWROFXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N7O4S/c43-34(37-15-20-41-17-2-1-3-18-41)28-7-4-26(5-8-28)6-9-29-23-30(10-11-32(29)47(45,46)25-31-12-14-39-40-31)35(44)38-24-27-13-19-42-21-16-36-33(42)22-27/h4-5,7-8,10-14,16,19,21-23H,1-3,15,17-18,20,24-25H2,(H,37,43)(H,38,44)(H,39,40).

What are the key properties of N-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]ethynyl]-4-(1H-pyrazol-5-ylmethylsulfonyl)benzamide?

N-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]ethynyl]-4-(1H-pyrazol-5-ylmethylsulfonyl)benzamide has a molecular weight of 649.78 g/mol, XLogP of 3.58, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]ethynyl]-4-(1H-pyrazol-5-ylmethylsulfonyl)benzamide is sourced from PubChem (CID 172616384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).