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

C33H31FN6O2 — CID 155642289

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

N-(2-cyanoethyl)-2-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide (PubChem CID 155642289) has the molecular formula C33H31FN6O2 and a molecular weight of 562.65 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-(2-cyanoethyl)-2-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide
• PubChem CID: 155642289
• Molecular Formula: C33H31FN6O2
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.25
• IUPAC Name: N-(2-cyanoethyl)-2-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide
• SMILES: C[C@@H]1c2ccccc2CCN1C(=O)c1cc(C2CC2)n2nc(-c3ccc(C4CC4C(=O)NCCC#N)cc3F)cc2n1
• InChI: InChI=1S/C33H31FN6O2/c1-19-23-6-3-2-5-20(23)11-14-39(19)33(42)29-17-30(21-7-8-21)40-31(37-29)18-28(38-40)24-10-9-22(15-27(24)34)25-16-26(25)32(41)36-13-4-12-35/h2-3,5-6,9-10,15,17-19,21,25-26H,4,7-8,11,13-14,16H2,1H3,(H,36,41)/t19-,25?,26?/m1/s1
• InChIKey: KZOMRBCMBIHPQH-ILPVEIHGSA-N
• XLogP: 5.31
• TPSA: 103.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(2-cyanoethyl)-2-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide (CID 155642289) is N-(2-cyanoethyl)-2-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide.

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

The canonical SMILES for N-(2-cyanoethyl)-2-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide is C[C@@H]1c2ccccc2CCN1C(=O)c1cc(C2CC2)n2nc(-c3ccc(C4CC4C(=O)NCCC#N)cc3F)cc2n1.

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

The InChIKey is KZOMRBCMBIHPQH-ILPVEIHGSA-N. The full InChI is InChI=1S/C33H31FN6O2/c1-19-23-6-3-2-5-20(23)11-14-39(19)33(42)29-17-30(21-7-8-21)40-31(37-29)18-28(38-40)24-10-9-22(15-27(24)34)25-16-26(25)32(41)36-13-4-12-35/h2-3,5-6,9-10,15,17-19,21,25-26H,4,7-8,11,13-14,16H2,1H3,(H,36,41)/t19-,25?,26?/m1/s1.

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

N-(2-cyanoethyl)-2-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide has a molecular weight of 562.65 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyanoethyl)-2-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 155642289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).