6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-4-carboxylic acid

C34H32F2N8O7 — CID 135226090

IUPAC6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1nc2c(C(=O)O)cc(-c3cccc(NC(=O)[C@@H]4C[C@@H](F)CN4C(=O)Cn4nc(C(N)=O)c5ccccc54)c3F)cc2[nH]1
InChIInChI=1S/C34H32F2N8O7/c1-34(2,3)51-33(50)41-32-39-22-12-16(11-20(31(48)49)27(22)40-32)18-8-6-9-21(26(18)36)38-30(47)24-13-17(35)14-43(24)25(45)15-44-23-10-5-4-7-19(23)28(42-44)29(37)46/h4-12,17,24H,13-15H2,1-3H3,(H2,37,46)(H,38,47)(H,48,49)(H2,39,40,41,50)/t17-,24+/m1/s1
InChIKeyLXHJVNFIBFWARN-OSPHWJPCSA-N
MW702.68 g/mol
LogP4.44
Rot. Bonds8

About 6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-4-carboxylic acid

6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-4-carboxylic acid (PubChem CID 135226090) has the molecular formula C34H32F2N8O7 and a molecular weight of 702.68 g/mol. Its IUPAC name is 6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-4-carboxylic acid
PubChem CID135226090
Molecular FormulaC34H32F2N8O7
Molecular Weight702.68 g/mol
Exact Mass702.24
IUPAC Name6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1nc2c(C(=O)O)cc(-c3cccc(NC(=O)[C@@H]4C[C@@H](F)CN4C(=O)Cn4nc(C(N)=O)c5ccccc54)c3F)cc2[nH]1
InChIInChI=1S/C34H32F2N8O7/c1-34(2,3)51-33(50)41-32-39-22-12-16(11-20(31(48)49)27(22)40-32)18-8-6-9-21(26(18)36)38-30(47)24-13-17(35)14-43(24)25(45)15-44-23-10-5-4-7-19(23)28(42-44)29(37)46/h4-12,17,24H,13-15H2,1-3H3,(H2,37,46)(H,38,47)(H,48,49)(H2,39,40,41,50)/t17-,24+/m1/s1
InChIKeyLXHJVNFIBFWARN-OSPHWJPCSA-N
XLogP4.44
TPSA214.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.68
LogP ≤ 54.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-4-carboxylic acid (CID 135226090) is 6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-4-carboxylic acid is CC(C)(C)OC(=O)Nc1nc2c(C(=O)O)cc(-c3cccc(NC(=O)[C@@H]4C[C@@H](F)CN4C(=O)Cn4nc(C(N)=O)c5ccccc54)c3F)cc2[nH]1.
What is the InChIKey of 6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-4-carboxylic acid?
The InChIKey is LXHJVNFIBFWARN-OSPHWJPCSA-N. The full InChI is InChI=1S/C34H32F2N8O7/c1-34(2,3)51-33(50)41-32-39-22-12-16(11-20(31(48)49)27(22)40-32)18-8-6-9-21(26(18)36)38-30(47)24-13-17(35)14-43(24)25(45)15-44-23-10-5-4-7-19(23)28(42-44)29(37)46/h4-12,17,24H,13-15H2,1-3H3,(H2,37,46)(H,38,47)(H,48,49)(H2,39,40,41,50)/t17-,24+/m1/s1.
What are the key properties of 6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-4-carboxylic acid?
6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-4-carboxylic acid has a molecular weight of 702.68 g/mol, XLogP of 4.44, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 135226090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).