N-(2-morpholin-4-ylethyl)-3-[(3R)-1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

C21H31N7O3 — CID 97448223

About N-(2-morpholin-4-ylethyl)-3-[(3R)-1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

N-(2-morpholin-4-ylethyl)-3-[(3R)-1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 97448223) has the molecular formula C21H31N7O3 and a molecular weight of 429.53 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-3-[(3R)-1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: N-(2-morpholin-4-ylethyl)-3-[(3R)-1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• PubChem CID: 97448223
• Molecular Formula: C21H31N7O3
• Molecular Weight: 429.53 g/mol
• Exact Mass: 429.25
• IUPAC Name: N-(2-morpholin-4-ylethyl)-3-[(3R)-1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• SMILES: CC(C)NC(=O)N1CC[C@@H](c2nnc3ccc(C(=O)NCCN4CCOCC4)cn23)C1
• InChI: InChI=1S/C21H31N7O3/c1-15(2)23-21(30)27-7-5-16(13-27)19-25-24-18-4-3-17(14-28(18)19)20(29)22-6-8-26-9-11-31-12-10-26/h3-4,14-16H,5-13H2,1-2H3,(H,22,29)(H,23,30)/t16-/m1/s1
• InChIKey: NQDYSECRVLIPAQ-MRXNPFEDSA-N
• XLogP: 0.70
• TPSA: 104.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.53
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ylethyl)-3-[(3R)-1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

The IUPAC name of N-(2-morpholin-4-ylethyl)-3-[(3R)-1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 97448223) is N-(2-morpholin-4-ylethyl)-3-[(3R)-1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

What is the SMILES notation for N-(2-morpholin-4-ylethyl)-3-[(3R)-1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

The canonical SMILES for N-(2-morpholin-4-ylethyl)-3-[(3R)-1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is CC(C)NC(=O)N1CC[C@@H](c2nnc3ccc(C(=O)NCCN4CCOCC4)cn23)C1.

What is the InChIKey of N-(2-morpholin-4-ylethyl)-3-[(3R)-1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

The InChIKey is NQDYSECRVLIPAQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H31N7O3/c1-15(2)23-21(30)27-7-5-16(13-27)19-25-24-18-4-3-17(14-28(18)19)20(29)22-6-8-26-9-11-31-12-10-26/h3-4,14-16H,5-13H2,1-2H3,(H,22,29)(H,23,30)/t16-/m1/s1.

What are the key properties of N-(2-morpholin-4-ylethyl)-3-[(3R)-1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

N-(2-morpholin-4-ylethyl)-3-[(3R)-1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 429.53 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-morpholin-4-ylethyl)-3-[(3R)-1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 97448223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).