N-[[(4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]-4-[(1-methylimidazole-4-carbonyl)amino]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide

C36H48FN9O3 — CID 129044127

About N-[[(4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]-4-[(1-methylimidazole-4-carbonyl)amino]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide

N-[[(4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]-4-[(1-methylimidazole-4-carbonyl)amino]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide (PubChem CID 129044127) has the molecular formula C36H48FN9O3 and a molecular weight of 673.84 g/mol. Its IUPAC name is N-[[(4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]-4-[(1-methylimidazole-4-carbonyl)amino]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]-4-[(1-methylimidazole-4-carbonyl)amino]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• PubChem CID: 129044127
• Molecular Formula: C36H48FN9O3
• Molecular Weight: 673.84 g/mol
• Exact Mass: 673.39
• IUPAC Name: N-[[(4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]-4-[(1-methylimidazole-4-carbonyl)amino]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• SMILES: CN[C@@H](C)CN[C@H](C(=O)N1C[C@@H](NC(=O)c2cn(C)cn2)CC1CN(CCc1ccc(F)cc1)C(=O)c1cn2ccccc2n1)C(C)(C)C
• InChI: InChI=1S/C36H48FN9O3/c1-24(38-5)18-39-32(36(2,3)4)35(49)46-19-27(41-33(47)29-21-43(6)23-40-29)17-28(46)20-45(16-14-25-10-12-26(37)13-11-25)34(48)30-22-44-15-8-7-9-31(44)42-30/h7-13,15,21-24,27-28,32,38-39H,14,16-20H2,1-6H3,(H,41,47)/t24-,27-,28?,32+/m0/s1
• InChIKey: RDXWJRZYHLTLLU-VDJQFTPWSA-N
• XLogP: 2.90
• TPSA: 128.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.84
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[(4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]-4-[(1-methylimidazole-4-carbonyl)amino]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide?

The IUPAC name of N-[[(4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]-4-[(1-methylimidazole-4-carbonyl)amino]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide (CID 129044127) is N-[[(4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]-4-[(1-methylimidazole-4-carbonyl)amino]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide.

What is the SMILES notation for N-[[(4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]-4-[(1-methylimidazole-4-carbonyl)amino]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide?

The canonical SMILES for N-[[(4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]-4-[(1-methylimidazole-4-carbonyl)amino]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide is CN[C@@H](C)CN[C@H](C(=O)N1C[C@@H](NC(=O)c2cn(C)cn2)CC1CN(CCc1ccc(F)cc1)C(=O)c1cn2ccccc2n1)C(C)(C)C.

What is the InChIKey of N-[[(4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]-4-[(1-methylimidazole-4-carbonyl)amino]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide?

The InChIKey is RDXWJRZYHLTLLU-VDJQFTPWSA-N. The full InChI is InChI=1S/C36H48FN9O3/c1-24(38-5)18-39-32(36(2,3)4)35(49)46-19-27(41-33(47)29-21-43(6)23-40-29)17-28(46)20-45(16-14-25-10-12-26(37)13-11-25)34(48)30-22-44-15-8-7-9-31(44)42-30/h7-13,15,21-24,27-28,32,38-39H,14,16-20H2,1-6H3,(H,41,47)/t24-,27-,28?,32+/m0/s1.

What are the key properties of N-[[(4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]-4-[(1-methylimidazole-4-carbonyl)amino]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide?

N-[[(4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]-4-[(1-methylimidazole-4-carbonyl)amino]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide has a molecular weight of 673.84 g/mol, XLogP of 2.90, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]-4-[(1-methylimidazole-4-carbonyl)amino]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 129044127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).