4-[(3R)-3-[(1-cyanocyclopropyl)-(4-nitrophenyl)sulfonylamino]pyrrolidin-1-yl]-6-fluoro-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-2-methyl-1H-indole-7-carboxamide

C32H28F2N8O5S — CID 175593430

About 4-[(3R)-3-[(1-cyanocyclopropyl)-(4-nitrophenyl)sulfonylamino]pyrrolidin-1-yl]-6-fluoro-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-2-methyl-1H-indole-7-carboxamide

4-[(3R)-3-[(1-cyanocyclopropyl)-(4-nitrophenyl)sulfonylamino]pyrrolidin-1-yl]-6-fluoro-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-2-methyl-1H-indole-7-carboxamide (PubChem CID 175593430) has the molecular formula C32H28F2N8O5S and a molecular weight of 674.69 g/mol. Its IUPAC name is 4-[(3R)-3-[(1-cyanocyclopropyl)-(4-nitrophenyl)sulfonylamino]pyrrolidin-1-yl]-6-fluoro-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-2-methyl-1H-indole-7-carboxamide.

Molecular Properties

• Compound Name: 4-[(3R)-3-[(1-cyanocyclopropyl)-(4-nitrophenyl)sulfonylamino]pyrrolidin-1-yl]-6-fluoro-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-2-methyl-1H-indole-7-carboxamide
• PubChem CID: 175593430
• Molecular Formula: C32H28F2N8O5S
• Molecular Weight: 674.69 g/mol
• Exact Mass: 674.19
• IUPAC Name: 4-[(3R)-3-[(1-cyanocyclopropyl)-(4-nitrophenyl)sulfonylamino]pyrrolidin-1-yl]-6-fluoro-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-2-methyl-1H-indole-7-carboxamide
• SMILES: Cc1cn2cc(NC(=O)c3c(F)cc(N4CC[C@@H](N(C5(C#N)CC5)S(=O)(=O)c5ccc([N+](=O)[O-])cc5)C4)c4cc(C)[nH]c34)cc(F)c2n1
• InChI: InChI=1S/C32H28F2N8O5S/c1-18-11-24-27(13-25(33)28(29(24)36-18)31(43)38-20-12-26(34)30-37-19(2)14-40(30)15-20)39-10-7-22(16-39)41(32(17-35)8-9-32)48(46,47)23-5-3-21(4-6-23)42(44)45/h3-6,11-15,22,36H,7-10,16H2,1-2H3,(H,38,43)/t22-/m1/s1
• InChIKey: FEBPCAHANONNJM-JOCHJYFZSA-N
• XLogP: 5.20
• TPSA: 169.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.69
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[(1-cyanocyclopropyl)-(4-nitrophenyl)sulfonylamino]pyrrolidin-1-yl]-6-fluoro-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-2-methyl-1H-indole-7-carboxamide?

The IUPAC name of 4-[(3R)-3-[(1-cyanocyclopropyl)-(4-nitrophenyl)sulfonylamino]pyrrolidin-1-yl]-6-fluoro-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-2-methyl-1H-indole-7-carboxamide (CID 175593430) is 4-[(3R)-3-[(1-cyanocyclopropyl)-(4-nitrophenyl)sulfonylamino]pyrrolidin-1-yl]-6-fluoro-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-2-methyl-1H-indole-7-carboxamide.

What is the SMILES notation for 4-[(3R)-3-[(1-cyanocyclopropyl)-(4-nitrophenyl)sulfonylamino]pyrrolidin-1-yl]-6-fluoro-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-2-methyl-1H-indole-7-carboxamide?

The canonical SMILES for 4-[(3R)-3-[(1-cyanocyclopropyl)-(4-nitrophenyl)sulfonylamino]pyrrolidin-1-yl]-6-fluoro-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-2-methyl-1H-indole-7-carboxamide is Cc1cn2cc(NC(=O)c3c(F)cc(N4CC[C@@H](N(C5(C#N)CC5)S(=O)(=O)c5ccc([N+](=O)[O-])cc5)C4)c4cc(C)[nH]c34)cc(F)c2n1.

What is the InChIKey of 4-[(3R)-3-[(1-cyanocyclopropyl)-(4-nitrophenyl)sulfonylamino]pyrrolidin-1-yl]-6-fluoro-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-2-methyl-1H-indole-7-carboxamide?

The InChIKey is FEBPCAHANONNJM-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H28F2N8O5S/c1-18-11-24-27(13-25(33)28(29(24)36-18)31(43)38-20-12-26(34)30-37-19(2)14-40(30)15-20)39-10-7-22(16-39)41(32(17-35)8-9-32)48(46,47)23-5-3-21(4-6-23)42(44)45/h3-6,11-15,22,36H,7-10,16H2,1-2H3,(H,38,43)/t22-/m1/s1.

What are the key properties of 4-[(3R)-3-[(1-cyanocyclopropyl)-(4-nitrophenyl)sulfonylamino]pyrrolidin-1-yl]-6-fluoro-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-2-methyl-1H-indole-7-carboxamide?

4-[(3R)-3-[(1-cyanocyclopropyl)-(4-nitrophenyl)sulfonylamino]pyrrolidin-1-yl]-6-fluoro-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-2-methyl-1H-indole-7-carboxamide has a molecular weight of 674.69 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-[(1-cyanocyclopropyl)-(4-nitrophenyl)sulfonylamino]pyrrolidin-1-yl]-6-fluoro-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-2-methyl-1H-indole-7-carboxamide is sourced from PubChem (CID 175593430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).