(1S)-2-[4-[4-cyclopropyl-1-methyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzimidazol-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide

C32H31FN4O2 — CID 171574164

IUPAC(1S)-2-[4-[4-cyclopropyl-1-methyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzimidazol-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide
SMILESC[C@@H]1c2ccccc2CCN1C(=O)c1cc(C2CC2)c2nc(-c3ccc(C4C[C@@H]4C(N)=O)cc3F)n(C)c2c1
InChIInChI=1S/C32H31FN4O2/c1-17-22-6-4-3-5-18(22)11-12-37(17)32(39)21-13-25(19-7-8-19)29-28(15-21)36(2)31(35-29)23-10-9-20(14-27(23)33)24-16-26(24)30(34)38/h3-6,9-10,13-15,17,19,24,26H,7-8,11-12,16H2,1-2H3,(H2,34,38)/t17-,24?,26+/m1/s1
InChIKeyZGJUSKKYWFZVKQ-BGRZZNIPSA-N
MW522.62 g/mol
LogP5.61
Rot. Bonds5

About (1S)-2-[4-[4-cyclopropyl-1-methyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzimidazol-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide

(1S)-2-[4-[4-cyclopropyl-1-methyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzimidazol-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide (PubChem CID 171574164) has the molecular formula C32H31FN4O2 and a molecular weight of 522.62 g/mol. Its IUPAC name is (1S)-2-[4-[4-cyclopropyl-1-methyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzimidazol-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-2-[4-[4-cyclopropyl-1-methyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzimidazol-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide
PubChem CID171574164
Molecular FormulaC32H31FN4O2
Molecular Weight522.62 g/mol
Exact Mass522.24
IUPAC Name(1S)-2-[4-[4-cyclopropyl-1-methyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzimidazol-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide
SMILESC[C@@H]1c2ccccc2CCN1C(=O)c1cc(C2CC2)c2nc(-c3ccc(C4C[C@@H]4C(N)=O)cc3F)n(C)c2c1
InChIInChI=1S/C32H31FN4O2/c1-17-22-6-4-3-5-18(22)11-12-37(17)32(39)21-13-25(19-7-8-19)29-28(15-21)36(2)31(35-29)23-10-9-20(14-27(23)33)24-16-26(24)30(34)38/h3-6,9-10,13-15,17,19,24,26H,7-8,11-12,16H2,1-2H3,(H2,34,38)/t17-,24?,26+/m1/s1
InChIKeyZGJUSKKYWFZVKQ-BGRZZNIPSA-N
XLogP5.61
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.62
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-2-[4-[4-cyclopropyl-1-methyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzimidazol-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[4-[4-cyclopropyl-1-methyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzimidazol-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide?
The IUPAC name of (1S)-2-[4-[4-cyclopropyl-1-methyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzimidazol-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide (CID 171574164) is (1S)-2-[4-[4-cyclopropyl-1-methyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzimidazol-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-2-[4-[4-cyclopropyl-1-methyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzimidazol-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide?
The canonical SMILES for (1S)-2-[4-[4-cyclopropyl-1-methyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzimidazol-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide is C[C@@H]1c2ccccc2CCN1C(=O)c1cc(C2CC2)c2nc(-c3ccc(C4C[C@@H]4C(N)=O)cc3F)n(C)c2c1.
What is the InChIKey of (1S)-2-[4-[4-cyclopropyl-1-methyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzimidazol-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide?
The InChIKey is ZGJUSKKYWFZVKQ-BGRZZNIPSA-N. The full InChI is InChI=1S/C32H31FN4O2/c1-17-22-6-4-3-5-18(22)11-12-37(17)32(39)21-13-25(19-7-8-19)29-28(15-21)36(2)31(35-29)23-10-9-20(14-27(23)33)24-16-26(24)30(34)38/h3-6,9-10,13-15,17,19,24,26H,7-8,11-12,16H2,1-2H3,(H2,34,38)/t17-,24?,26+/m1/s1.
What are the key properties of (1S)-2-[4-[4-cyclopropyl-1-methyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzimidazol-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide?
(1S)-2-[4-[4-cyclopropyl-1-methyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzimidazol-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide has a molecular weight of 522.62 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[4-[4-cyclopropyl-1-methyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzimidazol-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 171574164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).