2-amino-6-[3-[[(2S,4R)-1-[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid

C29H26F2N8O5 — CID 155214601

IUPAC2-amino-6-[3-[[(2S,4R)-1-[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid
SMILESNc1nc2c(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/C29H26F2N8O5/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/h1-9,14,21,26,41H,10-12,32H2,(H,34,42)(H,43,44)(H3,33,35,36)/t14-,21+,26?/m1/s1
InChIKeyKWEALGVAHNEYGR-RFIPROLQSA-N
MW604.57 g/mol
LogP2.53
Rot. Bonds7

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

2-amino-6-[3-[[(2S,4R)-1-[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid (PubChem CID 155214601) has the molecular formula C29H26F2N8O5 and a molecular weight of 604.57 g/mol. Its IUPAC name is 2-amino-6-[3-[[(2S,4R)-1-[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-amino-6-[3-[[(2S,4R)-1-[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid
PubChem CID155214601
Molecular FormulaC29H26F2N8O5
Molecular Weight604.57 g/mol
Exact Mass604.20
IUPAC Name2-amino-6-[3-[[(2S,4R)-1-[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid
SMILESNc1nc2c(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/C29H26F2N8O5/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/h1-9,14,21,26,41H,10-12,32H2,(H,34,42)(H,43,44)(H3,33,35,36)/t14-,21+,26?/m1/s1
InChIKeyKWEALGVAHNEYGR-RFIPROLQSA-N
XLogP2.53
TPSA205.48 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.57
LogP ≤ 52.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[3-[[(2S,4R)-1-[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-amino-6-[3-[[(2S,4R)-1-[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid (CID 155214601) is 2-amino-6-[3-[[(2S,4R)-1-[2-[3-[amino(hydroxy)methyl]indazol-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,4R)-1-[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-amino-6-[3-[[(2S,4R)-1-[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid is 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 2-amino-6-[3-[[(2S,4R)-1-[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid?
The InChIKey is KWEALGVAHNEYGR-RFIPROLQSA-N. The full InChI is InChI=1S/C29H26F2N8O5/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/h1-9,14,21,26,41H,10-12,32H2,(H,34,42)(H,43,44)(H3,33,35,36)/t14-,21+,26?/m1/s1.
What are the key properties of 2-amino-6-[3-[[(2S,4R)-1-[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid?
2-amino-6-[3-[[(2S,4R)-1-[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid has a molecular weight of 604.57 g/mol, XLogP of 2.53, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[3-[[(2S,4R)-1-[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 155214601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).