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

C29H25ClF2N8O5 — CID 126622635

IUPAC2-amino-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid;hydrochloride
SMILESCl.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cc(C(=O)O)c4nc(N)[nH]c4c3)c2F)c2ccccc12
InChIInChI=1S/C29H24F2N8O5.ClH/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);1H/t14-,21+;/m1./s1
InChIKeyIHPLHOJGRCMVHS-LHYHXUDPSA-N
MW639.02 g/mol
LogP3.10
Rot. Bonds7

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

2-amino-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid;hydrochloride (PubChem CID 126622635) has the molecular formula C29H25ClF2N8O5 and a molecular weight of 639.02 g/mol. Its IUPAC name is 2-amino-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid;hydrochloride
PubChem CID126622635
Molecular FormulaC29H25ClF2N8O5
Molecular Weight639.02 g/mol
Exact Mass638.16
IUPAC Name2-amino-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid;hydrochloride
SMILESCl.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cc(C(=O)O)c4nc(N)[nH]c4c3)c2F)c2ccccc12
InChIInChI=1S/C29H24F2N8O5.ClH/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);1H/t14-,21+;/m1./s1
InChIKeyIHPLHOJGRCMVHS-LHYHXUDPSA-N
XLogP3.10
TPSA202.32 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.02
LogP ≤ 53.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-amino-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid;hydrochloride 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 2-amino-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid;hydrochloride?
The IUPAC name of 2-amino-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid;hydrochloride (CID 126622635) is 2-amino-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-amino-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid;hydrochloride?
The canonical SMILES for 2-amino-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid;hydrochloride is Cl.NC(=O)c1nn(CC(=O)N2C[C@H](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,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid;hydrochloride?
The InChIKey is IHPLHOJGRCMVHS-LHYHXUDPSA-N. The full InChI is InChI=1S/C29H24F2N8O5.ClH/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);1H/t14-,21+;/m1./s1.
What are the key properties of 2-amino-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid;hydrochloride?
2-amino-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid;hydrochloride has a molecular weight of 639.02 g/mol, XLogP of 3.10, 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,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 126622635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).