1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methyl-3H-benzimidazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

C29H25F2N7O3 — CID 135221604

IUPAC1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methyl-3H-benzimidazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESCc1nc2ccc(-c3cccc(NC(=O)[C@@H]4C[C@@H](F)CN4C(=O)Cn4nc(C(N)=O)c5ccccc54)c3F)cc2[nH]1
InChIInChI=1S/C29H25F2N7O3/c1-15-33-20-10-9-16(11-22(20)34-15)18-6-4-7-21(26(18)31)35-29(41)24-12-17(30)13-37(24)25(39)14-38-23-8-3-2-5-19(23)27(36-38)28(32)40/h2-11,17,24H,12-14H2,1H3,(H2,32,40)(H,33,34)(H,35,41)/t17-,24+/m1/s1
InChIKeySHZUGINFDMSTHK-OSPHWJPCSA-N
MW557.56 g/mol
LogP3.70
Rot. Bonds6

About 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methyl-3H-benzimidazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methyl-3H-benzimidazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 135221604) has the molecular formula C29H25F2N7O3 and a molecular weight of 557.56 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methyl-3H-benzimidazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methyl-3H-benzimidazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID135221604
Molecular FormulaC29H25F2N7O3
Molecular Weight557.56 g/mol
Exact Mass557.20
IUPAC Name1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methyl-3H-benzimidazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESCc1nc2ccc(-c3cccc(NC(=O)[C@@H]4C[C@@H](F)CN4C(=O)Cn4nc(C(N)=O)c5ccccc54)c3F)cc2[nH]1
InChIInChI=1S/C29H25F2N7O3/c1-15-33-20-10-9-16(11-22(20)34-15)18-6-4-7-21(26(18)31)35-29(41)24-12-17(30)13-37(24)25(39)14-38-23-8-3-2-5-19(23)27(36-38)28(32)40/h2-11,17,24H,12-14H2,1H3,(H2,32,40)(H,33,34)(H,35,41)/t17-,24+/m1/s1
InChIKeySHZUGINFDMSTHK-OSPHWJPCSA-N
XLogP3.70
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.56
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methyl-3H-benzimidazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methyl-3H-benzimidazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methyl-3H-benzimidazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (CID 135221604) is 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methyl-3H-benzimidazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methyl-3H-benzimidazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methyl-3H-benzimidazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is Cc1nc2ccc(-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 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methyl-3H-benzimidazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is SHZUGINFDMSTHK-OSPHWJPCSA-N. The full InChI is InChI=1S/C29H25F2N7O3/c1-15-33-20-10-9-16(11-22(20)34-15)18-6-4-7-21(26(18)31)35-29(41)24-12-17(30)13-37(24)25(39)14-38-23-8-3-2-5-19(23)27(36-38)28(32)40/h2-11,17,24H,12-14H2,1H3,(H2,32,40)(H,33,34)(H,35,41)/t17-,24+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methyl-3H-benzimidazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methyl-3H-benzimidazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 557.56 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methyl-3H-benzimidazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 135221604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).