[7-cyclopropyl-2-[2-fluoro-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C31H32FN5O — CID 155312713

About [7-cyclopropyl-2-[2-fluoro-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[7-cyclopropyl-2-[2-fluoro-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 155312713) has the molecular formula C31H32FN5O and a molecular weight of 509.63 g/mol. Its IUPAC name is [7-cyclopropyl-2-[2-fluoro-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

• Compound Name: [7-cyclopropyl-2-[2-fluoro-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• PubChem CID: 155312713
• Molecular Formula: C31H32FN5O
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.26
• IUPAC Name: [7-cyclopropyl-2-[2-fluoro-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• SMILES: C[C@H]1CCN(c2ccc(-c3cc4nc(C(=O)N5CCc6ccccc6[C@H]5C)cc(C5CC5)n4n3)c(F)c2)C1
• InChI: InChI=1S/C31H32FN5O/c1-19-11-13-35(18-19)23-9-10-25(26(32)15-23)27-17-30-33-28(16-29(22-7-8-22)37(30)34-27)31(38)36-14-12-21-5-3-4-6-24(21)20(36)2/h3-6,9-10,15-17,19-20,22H,7-8,11-14,18H2,1-2H3/t19-,20+/m0/s1
• InChIKey: WVHPNYCNOIIPJC-VQTJNVASSA-N
• XLogP: 6.02
• TPSA: 53.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [7-cyclopropyl-2-[2-fluoro-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The IUPAC name of [7-cyclopropyl-2-[2-fluoro-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 155312713) is [7-cyclopropyl-2-[2-fluoro-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

What is the SMILES notation for [7-cyclopropyl-2-[2-fluoro-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The canonical SMILES for [7-cyclopropyl-2-[2-fluoro-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is C[C@H]1CCN(c2ccc(-c3cc4nc(C(=O)N5CCc6ccccc6[C@H]5C)cc(C5CC5)n4n3)c(F)c2)C1.

What is the InChIKey of [7-cyclopropyl-2-[2-fluoro-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The InChIKey is WVHPNYCNOIIPJC-VQTJNVASSA-N. The full InChI is InChI=1S/C31H32FN5O/c1-19-11-13-35(18-19)23-9-10-25(26(32)15-23)27-17-30-33-28(16-29(22-7-8-22)37(30)34-27)31(38)36-14-12-21-5-3-4-6-24(21)20(36)2/h3-6,9-10,15-17,19-20,22H,7-8,11-14,18H2,1-2H3/t19-,20+/m0/s1.

What are the key properties of [7-cyclopropyl-2-[2-fluoro-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

[7-cyclopropyl-2-[2-fluoro-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 509.63 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [7-cyclopropyl-2-[2-fluoro-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 155312713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).