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

C29H24F2N8O5 — CID 166883682

IUPAC2-amino-6-[3-[[(2S)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid
SMILESNC(=O)c1nn(CC(=O)N2CC(F)C[C@H]2C(=O)Nc2cccc(-c3cc(C(=O)O)c4nc(N)[nH]c4c3)c2F)c2ccccc12
InChIInChI=1S/C29H24F2N8O5/c30-14-10-21(38(11-14)22(40)12-39-20-7-2-1-4-16(20)25(37-39)26(32)41)27(42)34-18-6-3-5-15(23(18)31)13-8-17(28(43)44)24-19(9-13)35-29(33)36-24/h1-9,14,21H,10-12H2,(H2,32,41)(H,34,42)(H,43,44)(H3,33,35,36)/t14?,21-/m0/s1
InChIKeyFKBGJCAAXPSGCW-YNNZGITBSA-N
MW602.56 g/mol
LogP2.68
Rot. Bonds7

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

2-amino-6-[3-[[(2S)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid (PubChem CID 166883682) has the molecular formula C29H24F2N8O5 and a molecular weight of 602.56 g/mol. Its IUPAC name is 2-amino-6-[3-[[(2S)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-amino-6-[3-[[(2S)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid
PubChem CID166883682
Molecular FormulaC29H24F2N8O5
Molecular Weight602.56 g/mol
Exact Mass602.18
IUPAC Name2-amino-6-[3-[[(2S)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid
SMILESNC(=O)c1nn(CC(=O)N2CC(F)C[C@H]2C(=O)Nc2cccc(-c3cc(C(=O)O)c4nc(N)[nH]c4c3)c2F)c2ccccc12
InChIInChI=1S/C29H24F2N8O5/c30-14-10-21(38(11-14)22(40)12-39-20-7-2-1-4-16(20)25(37-39)26(32)41)27(42)34-18-6-3-5-15(23(18)31)13-8-17(28(43)44)24-19(9-13)35-29(33)36-24/h1-9,14,21H,10-12H2,(H2,32,41)(H,34,42)(H,43,44)(H3,33,35,36)/t14?,21-/m0/s1
InChIKeyFKBGJCAAXPSGCW-YNNZGITBSA-N
XLogP2.68
TPSA202.32 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.56
LogP ≤ 52.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

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Related Compounds

1-[2-[(2S,4R)-2-[[3-(2-amino-4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
CID 135221611
1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-fluorophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide
CID 118329411
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(1H-pyrazol-4-yl)indazole-3-carboxamide
CID 91844719
1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide
CID 123935620
1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide
CID 123921366
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazole-3-carboxamide;methane
CID 159560906
(2S,4R)-4-fluoro-N-[2-fluoro-3-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]-1-[2-[3-(1-hydroxyethyl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide
CID 126641317
1-[2-[(2S,4R)-4-fluoro-2-[fluoro-[3-(2-methyl-3H-benzimidazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
CID 135221605
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(5-carbamoyl-2-methylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 158704506
(4R)-1-[2-(3-carbamimidoyl-5-methylthieno[3,2-c]pyrazol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 166883765
1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)carbamoyl]azepan-1-yl]-2-oxoethyl]indazole-3-carboxamide
CID 129217031
bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]boronic acid;1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
CID 161132972

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[3-[[(2S)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-amino-6-[3-[[(2S)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid (CID 166883682) is 2-amino-6-[3-[[(2S)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-amino-6-[3-[[(2S)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-amino-6-[3-[[(2S)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid is NC(=O)c1nn(CC(=O)N2CC(F)C[C@H]2C(=O)Nc2cccc(-c3cc(C(=O)O)c4nc(N)[nH]c4c3)c2F)c2ccccc12.
What is the InChIKey of 2-amino-6-[3-[[(2S)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid?
The InChIKey is FKBGJCAAXPSGCW-YNNZGITBSA-N. The full InChI is InChI=1S/C29H24F2N8O5/c30-14-10-21(38(11-14)22(40)12-39-20-7-2-1-4-16(20)25(37-39)26(32)41)27(42)34-18-6-3-5-15(23(18)31)13-8-17(28(43)44)24-19(9-13)35-29(33)36-24/h1-9,14,21H,10-12H2,(H2,32,41)(H,34,42)(H,43,44)(H3,33,35,36)/t14?,21-/m0/s1.
What are the key properties of 2-amino-6-[3-[[(2S)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid?
2-amino-6-[3-[[(2S)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid has a molecular weight of 602.56 g/mol, XLogP of 2.68, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[3-[[(2S)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 166883682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).