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

C30H28F3N5O2 — CID 142600188

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

[7-cyclopropyl-2-[4-[(4S)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 142600188) has the molecular formula C30H28F3N5O2 and a molecular weight of 547.58 g/mol. Its IUPAC name is [7-cyclopropyl-2-[4-[(4S)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-2-fluorophenyl]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-[4-[(4S)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• PubChem CID: 142600188
• Molecular Formula: C30H28F3N5O2
• Molecular Weight: 547.58 g/mol
• Exact Mass: 547.22
• IUPAC Name: [7-cyclopropyl-2-[4-[(4S)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• SMILES: C[C@@H]1c2ccccc2CCN1C(=O)c1cc(C2CC2)n2nc(-c3ccc(N4C[C@H](O)C(F)(F)C4)cc3F)cc2n1
• InChI: InChI=1S/C30H28F3N5O2/c1-17-21-5-3-2-4-18(21)10-11-37(17)29(40)25-13-26(19-6-7-19)38-28(34-25)14-24(35-38)22-9-8-20(12-23(22)31)36-15-27(39)30(32,33)16-36/h2-5,8-9,12-14,17,19,27,39H,6-7,10-11,15-16H2,1H3/t17-,27+/m1/s1
• InChIKey: FYXAWXTWHHLKFS-CRYYWNKWSA-N
• XLogP: 4.99
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.58
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [7-cyclopropyl-2-[4-[(4S)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-2-fluorophenyl]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-[4-[(4S)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 142600188) is [7-cyclopropyl-2-[4-[(4S)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-2-fluorophenyl]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-[4-[(4S)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-2-fluorophenyl]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-[4-[(4S)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is C[C@@H]1c2ccccc2CCN1C(=O)c1cc(C2CC2)n2nc(-c3ccc(N4C[C@H](O)C(F)(F)C4)cc3F)cc2n1.

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

The InChIKey is FYXAWXTWHHLKFS-CRYYWNKWSA-N. The full InChI is InChI=1S/C30H28F3N5O2/c1-17-21-5-3-2-4-18(21)10-11-37(17)29(40)25-13-26(19-6-7-19)38-28(34-25)14-24(35-38)22-9-8-20(12-23(22)31)36-15-27(39)30(32,33)16-36/h2-5,8-9,12-14,17,19,27,39H,6-7,10-11,15-16H2,1H3/t17-,27+/m1/s1.

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

[7-cyclopropyl-2-[4-[(4S)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 547.58 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [7-cyclopropyl-2-[4-[(4S)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 142600188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).