N-[(2S,5R)-5-cyano-1-cyclopropyl-3-oxo-6-[(3R)-2-oxopyrrolidin-3-yl]hexan-2-yl]-3H-imidazo[4,5-c]pyridine-2-carboxamide

C21H24N6O3 — CID 166749628

About N-[(2S,5R)-5-cyano-1-cyclopropyl-3-oxo-6-[(3R)-2-oxopyrrolidin-3-yl]hexan-2-yl]-3H-imidazo[4,5-c]pyridine-2-carboxamide

N-[(2S,5R)-5-cyano-1-cyclopropyl-3-oxo-6-[(3R)-2-oxopyrrolidin-3-yl]hexan-2-yl]-3H-imidazo[4,5-c]pyridine-2-carboxamide (PubChem CID 166749628) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is N-[(2S,5R)-5-cyano-1-cyclopropyl-3-oxo-6-[(3R)-2-oxopyrrolidin-3-yl]hexan-2-yl]-3H-imidazo[4,5-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,5R)-5-cyano-1-cyclopropyl-3-oxo-6-[(3R)-2-oxopyrrolidin-3-yl]hexan-2-yl]-3H-imidazo[4,5-c]pyridine-2-carboxamide
• PubChem CID: 166749628
• Molecular Formula: C21H24N6O3
• Molecular Weight: 408.46 g/mol
• Exact Mass: 408.19
• IUPAC Name: N-[(2S,5R)-5-cyano-1-cyclopropyl-3-oxo-6-[(3R)-2-oxopyrrolidin-3-yl]hexan-2-yl]-3H-imidazo[4,5-c]pyridine-2-carboxamide
• SMILES: N#C[C@@H](CC(=O)[C@H](CC1CC1)NC(=O)c1nc2ccncc2[nH]1)C[C@@H]1CCNC1=O
• InChI: InChI=1S/C21H24N6O3/c22-10-13(7-14-3-6-24-20(14)29)9-18(28)16(8-12-1-2-12)27-21(30)19-25-15-4-5-23-11-17(15)26-19/h4-5,11-14,16H,1-3,6-9H2,(H,24,29)(H,25,26)(H,27,30)/t13-,14+,16+/m1/s1
• InChIKey: PODXNIPXUPHIGO-YCPHGPKFSA-N
• XLogP: 1.48
• TPSA: 140.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.46
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S,5R)-5-cyano-1-cyclopropyl-3-oxo-6-[(3R)-2-oxopyrrolidin-3-yl]hexan-2-yl]-3H-imidazo[4,5-c]pyridine-2-carboxamide?

The IUPAC name of N-[(2S,5R)-5-cyano-1-cyclopropyl-3-oxo-6-[(3R)-2-oxopyrrolidin-3-yl]hexan-2-yl]-3H-imidazo[4,5-c]pyridine-2-carboxamide (CID 166749628) is N-[(2S,5R)-5-cyano-1-cyclopropyl-3-oxo-6-[(3R)-2-oxopyrrolidin-3-yl]hexan-2-yl]-3H-imidazo[4,5-c]pyridine-2-carboxamide.

What is the SMILES notation for N-[(2S,5R)-5-cyano-1-cyclopropyl-3-oxo-6-[(3R)-2-oxopyrrolidin-3-yl]hexan-2-yl]-3H-imidazo[4,5-c]pyridine-2-carboxamide?

The canonical SMILES for N-[(2S,5R)-5-cyano-1-cyclopropyl-3-oxo-6-[(3R)-2-oxopyrrolidin-3-yl]hexan-2-yl]-3H-imidazo[4,5-c]pyridine-2-carboxamide is N#C[C@@H](CC(=O)[C@H](CC1CC1)NC(=O)c1nc2ccncc2[nH]1)C[C@@H]1CCNC1=O.

What is the InChIKey of N-[(2S,5R)-5-cyano-1-cyclopropyl-3-oxo-6-[(3R)-2-oxopyrrolidin-3-yl]hexan-2-yl]-3H-imidazo[4,5-c]pyridine-2-carboxamide?

The InChIKey is PODXNIPXUPHIGO-YCPHGPKFSA-N. The full InChI is InChI=1S/C21H24N6O3/c22-10-13(7-14-3-6-24-20(14)29)9-18(28)16(8-12-1-2-12)27-21(30)19-25-15-4-5-23-11-17(15)26-19/h4-5,11-14,16H,1-3,6-9H2,(H,24,29)(H,25,26)(H,27,30)/t13-,14+,16+/m1/s1.

What are the key properties of N-[(2S,5R)-5-cyano-1-cyclopropyl-3-oxo-6-[(3R)-2-oxopyrrolidin-3-yl]hexan-2-yl]-3H-imidazo[4,5-c]pyridine-2-carboxamide?

N-[(2S,5R)-5-cyano-1-cyclopropyl-3-oxo-6-[(3R)-2-oxopyrrolidin-3-yl]hexan-2-yl]-3H-imidazo[4,5-c]pyridine-2-carboxamide has a molecular weight of 408.46 g/mol, XLogP of 1.48, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,5R)-5-cyano-1-cyclopropyl-3-oxo-6-[(3R)-2-oxopyrrolidin-3-yl]hexan-2-yl]-3H-imidazo[4,5-c]pyridine-2-carboxamide is sourced from PubChem (CID 166749628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).