2-[1-amino-3-(1H-imidazol-2-ylamino)-1,3-dioxo-2-(3,4,5-trifluorophenyl)propan-2-yl]-2-isoquinolin-3-yl-1,3-dihydrobenzimidazole-5-carboxylic acid

C29H20F3N7O4 — CID 66940337

IUPAC2-[1-amino-3-(1H-imidazol-2-ylamino)-1,3-dioxo-2-(3,4,5-trifluorophenyl)propan-2-yl]-2-isoquinolin-3-yl-1,3-dihydrobenzimidazole-5-carboxylic acid
SMILESNC(=O)C(C(=O)Nc1ncc[nH]1)(c1cc(F)c(F)c(F)c1)C1(c2cc3ccccc3cn2)Nc2ccc(C(=O)O)cc2N1
InChIInChI=1S/C29H20F3N7O4/c30-18-11-17(12-19(31)23(18)32)28(25(33)42,26(43)37-27-34-7-8-35-27)29(22-10-14-3-1-2-4-16(14)13-36-22)38-20-6-5-15(24(40)41)9-21(20)39-29/h1-13,38-39H,(H2,33,42)(H,40,41)(H2,34,35,37,43)
InChIKeyDSRAVBPUEONVCW-UHFFFAOYSA-N
MW587.52 g/mol
LogP3.83
Rot. Bonds7

About 2-[1-amino-3-(1H-imidazol-2-ylamino)-1,3-dioxo-2-(3,4,5-trifluorophenyl)propan-2-yl]-2-isoquinolin-3-yl-1,3-dihydrobenzimidazole-5-carboxylic acid

2-[1-amino-3-(1H-imidazol-2-ylamino)-1,3-dioxo-2-(3,4,5-trifluorophenyl)propan-2-yl]-2-isoquinolin-3-yl-1,3-dihydrobenzimidazole-5-carboxylic acid (PubChem CID 66940337) has the molecular formula C29H20F3N7O4 and a molecular weight of 587.52 g/mol. Its IUPAC name is 2-[1-amino-3-(1H-imidazol-2-ylamino)-1,3-dioxo-2-(3,4,5-trifluorophenyl)propan-2-yl]-2-isoquinolin-3-yl-1,3-dihydrobenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-amino-3-(1H-imidazol-2-ylamino)-1,3-dioxo-2-(3,4,5-trifluorophenyl)propan-2-yl]-2-isoquinolin-3-yl-1,3-dihydrobenzimidazole-5-carboxylic acid
PubChem CID66940337
Molecular FormulaC29H20F3N7O4
Molecular Weight587.52 g/mol
Exact Mass587.15
IUPAC Name2-[1-amino-3-(1H-imidazol-2-ylamino)-1,3-dioxo-2-(3,4,5-trifluorophenyl)propan-2-yl]-2-isoquinolin-3-yl-1,3-dihydrobenzimidazole-5-carboxylic acid
SMILESNC(=O)C(C(=O)Nc1ncc[nH]1)(c1cc(F)c(F)c(F)c1)C1(c2cc3ccccc3cn2)Nc2ccc(C(=O)O)cc2N1
InChIInChI=1S/C29H20F3N7O4/c30-18-11-17(12-19(31)23(18)32)28(25(33)42,26(43)37-27-34-7-8-35-27)29(22-10-14-3-1-2-4-16(14)13-36-22)38-20-6-5-15(24(40)41)9-21(20)39-29/h1-13,38-39H,(H2,33,42)(H,40,41)(H2,34,35,37,43)
InChIKeyDSRAVBPUEONVCW-UHFFFAOYSA-N
XLogP3.83
TPSA175.12 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.52
LogP ≤ 53.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-amino-3-(1H-imidazol-2-ylamino)-1,3-dioxo-2-(3,4,5-trifluorophenyl)propan-2-yl]-2-isoquinolin-3-yl-1,3-dihydrobenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[1-amino-3-(1H-imidazol-2-ylamino)-1,3-dioxo-2-(3,4,5-trifluorophenyl)propan-2-yl]-2-isoquinolin-3-yl-1,3-dihydrobenzimidazole-5-carboxylic acid (CID 66940337) is 2-[1-amino-3-(1H-imidazol-2-ylamino)-1,3-dioxo-2-(3,4,5-trifluorophenyl)propan-2-yl]-2-isoquinolin-3-yl-1,3-dihydrobenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[1-amino-3-(1H-imidazol-2-ylamino)-1,3-dioxo-2-(3,4,5-trifluorophenyl)propan-2-yl]-2-isoquinolin-3-yl-1,3-dihydrobenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[1-amino-3-(1H-imidazol-2-ylamino)-1,3-dioxo-2-(3,4,5-trifluorophenyl)propan-2-yl]-2-isoquinolin-3-yl-1,3-dihydrobenzimidazole-5-carboxylic acid is NC(=O)C(C(=O)Nc1ncc[nH]1)(c1cc(F)c(F)c(F)c1)C1(c2cc3ccccc3cn2)Nc2ccc(C(=O)O)cc2N1.
What is the InChIKey of 2-[1-amino-3-(1H-imidazol-2-ylamino)-1,3-dioxo-2-(3,4,5-trifluorophenyl)propan-2-yl]-2-isoquinolin-3-yl-1,3-dihydrobenzimidazole-5-carboxylic acid?
The InChIKey is DSRAVBPUEONVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F3N7O4/c30-18-11-17(12-19(31)23(18)32)28(25(33)42,26(43)37-27-34-7-8-35-27)29(22-10-14-3-1-2-4-16(14)13-36-22)38-20-6-5-15(24(40)41)9-21(20)39-29/h1-13,38-39H,(H2,33,42)(H,40,41)(H2,34,35,37,43).
What are the key properties of 2-[1-amino-3-(1H-imidazol-2-ylamino)-1,3-dioxo-2-(3,4,5-trifluorophenyl)propan-2-yl]-2-isoquinolin-3-yl-1,3-dihydrobenzimidazole-5-carboxylic acid?
2-[1-amino-3-(1H-imidazol-2-ylamino)-1,3-dioxo-2-(3,4,5-trifluorophenyl)propan-2-yl]-2-isoquinolin-3-yl-1,3-dihydrobenzimidazole-5-carboxylic acid has a molecular weight of 587.52 g/mol, XLogP of 3.83, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-3-(1H-imidazol-2-ylamino)-1,3-dioxo-2-(3,4,5-trifluorophenyl)propan-2-yl]-2-isoquinolin-3-yl-1,3-dihydrobenzimidazole-5-carboxylic acid is sourced from PubChem (CID 66940337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).