[3-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclobutyl]methyl carbamate

C32H32FN5O3 — CID 155284309

About [3-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclobutyl]methyl carbamate

[3-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclobutyl]methyl carbamate (PubChem CID 155284309) has the molecular formula C32H32FN5O3 and a molecular weight of 553.64 g/mol. Its IUPAC name is [3-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclobutyl]methyl carbamate.

Molecular Properties

• Compound Name: [3-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclobutyl]methyl carbamate
• PubChem CID: 155284309
• Molecular Formula: C32H32FN5O3
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.25
• IUPAC Name: [3-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclobutyl]methyl carbamate
• SMILES: C[C@@H]1c2ccccc2CCN1C(=O)c1cc(C2CC2)n2nc(-c3ccc(C4CC(COC(N)=O)C4)cc3F)cc2n1
• InChI: InChI=1S/C32H32FN5O3/c1-18-24-5-3-2-4-20(24)10-11-37(18)31(39)28-15-29(21-6-7-21)38-30(35-28)16-27(36-38)25-9-8-22(14-26(25)33)23-12-19(13-23)17-41-32(34)40/h2-5,8-9,14-16,18-19,21,23H,6-7,10-13,17H2,1H3,(H2,34,40)/t18-,19?,23?/m1/s1
• InChIKey: FRXLEBFCGKWOSY-MVBMGLOESA-N
• XLogP: 5.76
• TPSA: 102.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclobutyl]methyl carbamate?

The IUPAC name of [3-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclobutyl]methyl carbamate (CID 155284309) is [3-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclobutyl]methyl carbamate.

What is the SMILES notation for [3-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclobutyl]methyl carbamate?

The canonical SMILES for [3-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclobutyl]methyl carbamate is C[C@@H]1c2ccccc2CCN1C(=O)c1cc(C2CC2)n2nc(-c3ccc(C4CC(COC(N)=O)C4)cc3F)cc2n1.

What is the InChIKey of [3-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclobutyl]methyl carbamate?

The InChIKey is FRXLEBFCGKWOSY-MVBMGLOESA-N. The full InChI is InChI=1S/C32H32FN5O3/c1-18-24-5-3-2-4-20(24)10-11-37(18)31(39)28-15-29(21-6-7-21)38-30(35-28)16-27(36-38)25-9-8-22(14-26(25)33)23-12-19(13-23)17-41-32(34)40/h2-5,8-9,14-16,18-19,21,23H,6-7,10-13,17H2,1H3,(H2,34,40)/t18-,19?,23?/m1/s1.

What are the key properties of [3-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclobutyl]methyl carbamate?

[3-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclobutyl]methyl carbamate has a molecular weight of 553.64 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclobutyl]methyl carbamate is sourced from PubChem (CID 155284309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).