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

C33H34FN5O2 — CID 155724732

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3S)-1-[4-[4-cyclopropyl-1-methyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzimidazol-2-yl]-3-fluorophenyl]pyrrolidine-3-carboxamide
SMILESC[C@@H]1c2ccccc2CCN1C(=O)c1cc(C2CC2)c2nc(-c3ccc(N4CC[C@H](C(N)=O)C4)cc3F)n(C)c2c1
InChIInChI=1S/C33H34FN5O2/c1-19-25-6-4-3-5-20(25)12-14-39(19)33(41)23-15-27(21-7-8-21)30-29(16-23)37(2)32(36-30)26-10-9-24(17-28(26)34)38-13-11-22(18-38)31(35)40/h3-6,9-10,15-17,19,21-22H,7-8,11-14,18H2,1-2H3,(H2,35,40)/t19-,22+/m1/s1
InChIKeyWTBRHRNXYZZBLO-KNQAVFIVSA-N
MW551.67 g/mol
LogP5.33
Rot. Bonds5

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

(3S)-1-[4-[4-cyclopropyl-1-methyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzimidazol-2-yl]-3-fluorophenyl]pyrrolidine-3-carboxamide (PubChem CID 155724732) has the molecular formula C33H34FN5O2 and a molecular weight of 551.67 g/mol. Its IUPAC name is (3S)-1-[4-[4-cyclopropyl-1-methyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzimidazol-2-yl]-3-fluorophenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[4-[4-cyclopropyl-1-methyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzimidazol-2-yl]-3-fluorophenyl]pyrrolidine-3-carboxamide
PubChem CID155724732
Molecular FormulaC33H34FN5O2
Molecular Weight551.67 g/mol
Exact Mass551.27
IUPAC Name(3S)-1-[4-[4-cyclopropyl-1-methyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzimidazol-2-yl]-3-fluorophenyl]pyrrolidine-3-carboxamide
SMILESC[C@@H]1c2ccccc2CCN1C(=O)c1cc(C2CC2)c2nc(-c3ccc(N4CC[C@H](C(N)=O)C4)cc3F)n(C)c2c1
InChIInChI=1S/C33H34FN5O2/c1-19-25-6-4-3-5-20(25)12-14-39(19)33(41)23-15-27(21-7-8-21)30-29(16-23)37(2)32(36-30)26-10-9-24(17-28(26)34)38-13-11-22(18-38)31(35)40/h3-6,9-10,15-17,19,21-22H,7-8,11-14,18H2,1-2H3,(H2,35,40)/t19-,22+/m1/s1
InChIKeyWTBRHRNXYZZBLO-KNQAVFIVSA-N
XLogP5.33
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.67
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[4-cyclopropyl-1-methyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzimidazol-2-yl]-3-fluorophenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[4-[4-cyclopropyl-1-methyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzimidazol-2-yl]-3-fluorophenyl]pyrrolidine-3-carboxamide (CID 155724732) is (3S)-1-[4-[4-cyclopropyl-1-methyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzimidazol-2-yl]-3-fluorophenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[4-[4-cyclopropyl-1-methyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzimidazol-2-yl]-3-fluorophenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[4-[4-cyclopropyl-1-methyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzimidazol-2-yl]-3-fluorophenyl]pyrrolidine-3-carboxamide is C[C@@H]1c2ccccc2CCN1C(=O)c1cc(C2CC2)c2nc(-c3ccc(N4CC[C@H](C(N)=O)C4)cc3F)n(C)c2c1.
What is the InChIKey of (3S)-1-[4-[4-cyclopropyl-1-methyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzimidazol-2-yl]-3-fluorophenyl]pyrrolidine-3-carboxamide?
The InChIKey is WTBRHRNXYZZBLO-KNQAVFIVSA-N. The full InChI is InChI=1S/C33H34FN5O2/c1-19-25-6-4-3-5-20(25)12-14-39(19)33(41)23-15-27(21-7-8-21)30-29(16-23)37(2)32(36-30)26-10-9-24(17-28(26)34)38-13-11-22(18-38)31(35)40/h3-6,9-10,15-17,19,21-22H,7-8,11-14,18H2,1-2H3,(H2,35,40)/t19-,22+/m1/s1.
What are the key properties of (3S)-1-[4-[4-cyclopropyl-1-methyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzimidazol-2-yl]-3-fluorophenyl]pyrrolidine-3-carboxamide?
(3S)-1-[4-[4-cyclopropyl-1-methyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzimidazol-2-yl]-3-fluorophenyl]pyrrolidine-3-carboxamide has a molecular weight of 551.67 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[4-cyclopropyl-1-methyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzimidazol-2-yl]-3-fluorophenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 155724732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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