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

C36H46FN9O4 — CID 53374682

IUPACN-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[(1-methylimidazole-4-carbonyl)amino]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cn(C)cn2)C[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn2ccccc2n1)C(C)(C)C
InChIInChI=1S/C36H46FN9O4/c1-23(38-5)32(47)42-31(36(2,3)4)35(50)46-18-26(40-33(48)28-20-43(6)22-39-28)17-27(46)19-45(16-14-24-10-12-25(37)13-11-24)34(49)29-21-44-15-8-7-9-30(44)41-29/h7-13,15,20-23,26-27,31,38H,14,16-19H2,1-6H3,(H,40,48)(H,42,47)/t23-,26-,27-,31+/m0/s1
InChIKeyCBISGVZSXFWNJF-XNVUXPEXSA-N
MW687.82 g/mol
LogP2.43
Rot. Bonds12

About N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]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-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]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 53374682) has the molecular formula C36H46FN9O4 and a molecular weight of 687.82 g/mol. Its IUPAC name is N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]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 NameN-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]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 CID53374682
Molecular FormulaC36H46FN9O4
Molecular Weight687.82 g/mol
Exact Mass687.37
IUPAC NameN-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[(1-methylimidazole-4-carbonyl)amino]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cn(C)cn2)C[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn2ccccc2n1)C(C)(C)C
InChIInChI=1S/C36H46FN9O4/c1-23(38-5)32(47)42-31(36(2,3)4)35(50)46-18-26(40-33(48)28-20-43(6)22-39-28)17-27(46)19-45(16-14-24-10-12-25(37)13-11-24)34(49)29-21-44-15-8-7-9-30(44)41-29/h7-13,15,20-23,26-27,31,38H,14,16-19H2,1-6H3,(H,40,48)(H,42,47)/t23-,26-,27-,31+/m0/s1
InChIKeyCBISGVZSXFWNJF-XNVUXPEXSA-N
XLogP2.43
TPSA145.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.82
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]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-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]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 53374682) is N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]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-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]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-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]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)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cn(C)cn2)C[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn2ccccc2n1)C(C)(C)C.
What is the InChIKey of N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]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 CBISGVZSXFWNJF-XNVUXPEXSA-N. The full InChI is InChI=1S/C36H46FN9O4/c1-23(38-5)32(47)42-31(36(2,3)4)35(50)46-18-26(40-33(48)28-20-43(6)22-39-28)17-27(46)19-45(16-14-24-10-12-25(37)13-11-24)34(49)29-21-44-15-8-7-9-30(44)41-29/h7-13,15,20-23,26-27,31,38H,14,16-19H2,1-6H3,(H,40,48)(H,42,47)/t23-,26-,27-,31+/m0/s1.
What are the key properties of N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]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-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]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 687.82 g/mol, XLogP of 2.43, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]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 53374682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).