3-[2-[5-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-6-fluoro-4-(2-methoxyethoxy)-2-pyridinyl]ethyl]cyclohexane-1-carboxamide

C37H43FN6O4 — CID 142600179

About 3-[2-[5-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-6-fluoro-4-(2-methoxyethoxy)-2-pyridinyl]ethyl]cyclohexane-1-carboxamide

3-[2-[5-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-6-fluoro-4-(2-methoxyethoxy)-2-pyridinyl]ethyl]cyclohexane-1-carboxamide (PubChem CID 142600179) has the molecular formula C37H43FN6O4 and a molecular weight of 654.79 g/mol. Its IUPAC name is 3-[2-[5-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-6-fluoro-4-(2-methoxyethoxy)-2-pyridinyl]ethyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 3-[2-[5-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-6-fluoro-4-(2-methoxyethoxy)-2-pyridinyl]ethyl]cyclohexane-1-carboxamide
• PubChem CID: 142600179
• Molecular Formula: C37H43FN6O4
• Molecular Weight: 654.79 g/mol
• Exact Mass: 654.33
• IUPAC Name: 3-[2-[5-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-6-fluoro-4-(2-methoxyethoxy)-2-pyridinyl]ethyl]cyclohexane-1-carboxamide
• SMILES: COCCOc1cc(CCC2CCCC(C(N)=O)C2)nc(F)c1-c1cc2nc(C(=O)N3CCc4ccccc4[C@H]3C)cc(C3CC3)n2n1
• InChI: InChI=1S/C37H43FN6O4/c1-22-28-9-4-3-7-24(28)14-15-43(22)37(46)30-20-31(25-11-12-25)44-33(41-30)21-29(42-44)34-32(48-17-16-47-2)19-27(40-35(34)38)13-10-23-6-5-8-26(18-23)36(39)45/h3-4,7,9,19-23,25-26H,5-6,8,10-18H2,1-2H3,(H2,39,45)/t22-,23?,26?/m1/s1
• InChIKey: SMNOPMQAROIMQO-SVRAFRINSA-N
• XLogP: 5.82
• TPSA: 124.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.79
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-6-fluoro-4-(2-methoxyethoxy)-2-pyridinyl]ethyl]cyclohexane-1-carboxamide?

The IUPAC name of 3-[2-[5-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-6-fluoro-4-(2-methoxyethoxy)-2-pyridinyl]ethyl]cyclohexane-1-carboxamide (CID 142600179) is 3-[2-[5-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-6-fluoro-4-(2-methoxyethoxy)-2-pyridinyl]ethyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 3-[2-[5-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-6-fluoro-4-(2-methoxyethoxy)-2-pyridinyl]ethyl]cyclohexane-1-carboxamide?

The canonical SMILES for 3-[2-[5-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-6-fluoro-4-(2-methoxyethoxy)-2-pyridinyl]ethyl]cyclohexane-1-carboxamide is COCCOc1cc(CCC2CCCC(C(N)=O)C2)nc(F)c1-c1cc2nc(C(=O)N3CCc4ccccc4[C@H]3C)cc(C3CC3)n2n1.

What is the InChIKey of 3-[2-[5-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-6-fluoro-4-(2-methoxyethoxy)-2-pyridinyl]ethyl]cyclohexane-1-carboxamide?

The InChIKey is SMNOPMQAROIMQO-SVRAFRINSA-N. The full InChI is InChI=1S/C37H43FN6O4/c1-22-28-9-4-3-7-24(28)14-15-43(22)37(46)30-20-31(25-11-12-25)44-33(41-30)21-29(42-44)34-32(48-17-16-47-2)19-27(40-35(34)38)13-10-23-6-5-8-26(18-23)36(39)45/h3-4,7,9,19-23,25-26H,5-6,8,10-18H2,1-2H3,(H2,39,45)/t22-,23?,26?/m1/s1.

What are the key properties of 3-[2-[5-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-6-fluoro-4-(2-methoxyethoxy)-2-pyridinyl]ethyl]cyclohexane-1-carboxamide?

3-[2-[5-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-6-fluoro-4-(2-methoxyethoxy)-2-pyridinyl]ethyl]cyclohexane-1-carboxamide has a molecular weight of 654.79 g/mol, XLogP of 5.82, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-6-fluoro-4-(2-methoxyethoxy)-2-pyridinyl]ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 142600179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).