N-[(1S)-2-cyclopropyl-1-(3-fluorophenyl)ethyl]-8-fluoro-3-methyl-1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinoline-4-carboxamide

C26H27F2N3O2 — CID 163596059

About N-[(1S)-2-cyclopropyl-1-(3-fluorophenyl)ethyl]-8-fluoro-3-methyl-1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinoline-4-carboxamide

N-[(1S)-2-cyclopropyl-1-(3-fluorophenyl)ethyl]-8-fluoro-3-methyl-1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinoline-4-carboxamide (PubChem CID 163596059) has the molecular formula C26H27F2N3O2 and a molecular weight of 451.52 g/mol. Its IUPAC name is N-[(1S)-2-cyclopropyl-1-(3-fluorophenyl)ethyl]-8-fluoro-3-methyl-1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-cyclopropyl-1-(3-fluorophenyl)ethyl]-8-fluoro-3-methyl-1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinoline-4-carboxamide
• PubChem CID: 163596059
• Molecular Formula: C26H27F2N3O2
• Molecular Weight: 451.52 g/mol
• Exact Mass: 451.21
• IUPAC Name: N-[(1S)-2-cyclopropyl-1-(3-fluorophenyl)ethyl]-8-fluoro-3-methyl-1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinoline-4-carboxamide
• SMILES: Cc1c(C(=O)N[C@@H](CC2CC2)c2cccc(F)c2)c2cccc(F)c2c(=O)n1[C@H]1CCNC1
• InChI: InChI=1S/C26H27F2N3O2/c1-15-23(25(32)30-22(12-16-8-9-16)17-4-2-5-18(27)13-17)20-6-3-7-21(28)24(20)26(33)31(15)19-10-11-29-14-19/h2-7,13,16,19,22,29H,8-12,14H2,1H3,(H,30,32)/t19-,22-/m0/s1
• InChIKey: GTNGDVCZEOLDFX-UGKGYDQZSA-N
• XLogP: 4.39
• TPSA: 63.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.52
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-cyclopropyl-1-(3-fluorophenyl)ethyl]-8-fluoro-3-methyl-1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinoline-4-carboxamide?

The IUPAC name of N-[(1S)-2-cyclopropyl-1-(3-fluorophenyl)ethyl]-8-fluoro-3-methyl-1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinoline-4-carboxamide (CID 163596059) is N-[(1S)-2-cyclopropyl-1-(3-fluorophenyl)ethyl]-8-fluoro-3-methyl-1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinoline-4-carboxamide.

What is the SMILES notation for N-[(1S)-2-cyclopropyl-1-(3-fluorophenyl)ethyl]-8-fluoro-3-methyl-1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinoline-4-carboxamide?

The canonical SMILES for N-[(1S)-2-cyclopropyl-1-(3-fluorophenyl)ethyl]-8-fluoro-3-methyl-1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinoline-4-carboxamide is Cc1c(C(=O)N[C@@H](CC2CC2)c2cccc(F)c2)c2cccc(F)c2c(=O)n1[C@H]1CCNC1.

What is the InChIKey of N-[(1S)-2-cyclopropyl-1-(3-fluorophenyl)ethyl]-8-fluoro-3-methyl-1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinoline-4-carboxamide?

The InChIKey is GTNGDVCZEOLDFX-UGKGYDQZSA-N. The full InChI is InChI=1S/C26H27F2N3O2/c1-15-23(25(32)30-22(12-16-8-9-16)17-4-2-5-18(27)13-17)20-6-3-7-21(28)24(20)26(33)31(15)19-10-11-29-14-19/h2-7,13,16,19,22,29H,8-12,14H2,1H3,(H,30,32)/t19-,22-/m0/s1.

What are the key properties of N-[(1S)-2-cyclopropyl-1-(3-fluorophenyl)ethyl]-8-fluoro-3-methyl-1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinoline-4-carboxamide?

N-[(1S)-2-cyclopropyl-1-(3-fluorophenyl)ethyl]-8-fluoro-3-methyl-1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinoline-4-carboxamide has a molecular weight of 451.52 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-cyclopropyl-1-(3-fluorophenyl)ethyl]-8-fluoro-3-methyl-1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinoline-4-carboxamide is sourced from PubChem (CID 163596059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).