2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[2-[4-(aminomethyl)phenyl]ethyl]-1,3-thiazole-4-carboxamide

C25H26ClN7O2S — CID 137465004

About 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[2-[4-(aminomethyl)phenyl]ethyl]-1,3-thiazole-4-carboxamide

2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[2-[4-(aminomethyl)phenyl]ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 137465004) has the molecular formula C25H26ClN7O2S and a molecular weight of 524.05 g/mol. Its IUPAC name is 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[2-[4-(aminomethyl)phenyl]ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[2-[4-(aminomethyl)phenyl]ethyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 137465004
• Molecular Formula: C25H26ClN7O2S
• Molecular Weight: 524.05 g/mol
• Exact Mass: 523.16
• IUPAC Name: 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[2-[4-(aminomethyl)phenyl]ethyl]-1,3-thiazole-4-carboxamide
• SMILES: NCc1ccc(CCNC(=O)c2csc([C@@H]3C[C@@H](N)CN3C(=O)c3cn4cc(Cl)ccc4n3)n2)cc1
• InChI: InChI=1S/C25H26ClN7O2S/c26-17-5-6-22-30-19(13-32(22)11-17)25(35)33-12-18(28)9-21(33)24-31-20(14-36-24)23(34)29-8-7-15-1-3-16(10-27)4-2-15/h1-6,11,13-14,18,21H,7-10,12,27-28H2,(H,29,34)/t18-,21+/m1/s1
• InChIKey: YUPDPXYEIFAQRA-NQIIRXRSSA-N
• XLogP: 2.79
• TPSA: 131.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.05
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[2-[4-(aminomethyl)phenyl]ethyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[2-[4-(aminomethyl)phenyl]ethyl]-1,3-thiazole-4-carboxamide (CID 137465004) is 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[2-[4-(aminomethyl)phenyl]ethyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[2-[4-(aminomethyl)phenyl]ethyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[2-[4-(aminomethyl)phenyl]ethyl]-1,3-thiazole-4-carboxamide is NCc1ccc(CCNC(=O)c2csc([C@@H]3C[C@@H](N)CN3C(=O)c3cn4cc(Cl)ccc4n3)n2)cc1.

What is the InChIKey of 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[2-[4-(aminomethyl)phenyl]ethyl]-1,3-thiazole-4-carboxamide?

The InChIKey is YUPDPXYEIFAQRA-NQIIRXRSSA-N. The full InChI is InChI=1S/C25H26ClN7O2S/c26-17-5-6-22-30-19(13-32(22)11-17)25(35)33-12-18(28)9-21(33)24-31-20(14-36-24)23(34)29-8-7-15-1-3-16(10-27)4-2-15/h1-6,11,13-14,18,21H,7-10,12,27-28H2,(H,29,34)/t18-,21+/m1/s1.

What are the key properties of 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[2-[4-(aminomethyl)phenyl]ethyl]-1,3-thiazole-4-carboxamide?

2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[2-[4-(aminomethyl)phenyl]ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 524.05 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[2-[4-(aminomethyl)phenyl]ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 137465004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).