methyl (1R)-2-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate

C29H33FN4O3 — CID 134430961

About methyl (1R)-2-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate

methyl (1R)-2-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate (PubChem CID 134430961) has the molecular formula C29H33FN4O3 and a molecular weight of 504.61 g/mol. Its IUPAC name is methyl (1R)-2-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1R)-2-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 134430961
• Molecular Formula: C29H33FN4O3
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.25
• IUPAC Name: methyl (1R)-2-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate
• SMILES: COC(=O)[C@@H]1CC1c1ccc(-c2cc3nc(C(=O)N4CCCCC[C@H]4C)cc(C4(C)CC4)n3n2)c(F)c1
• InChI: InChI=1S/C29H33FN4O3/c1-17-7-5-4-6-12-33(17)27(35)24-15-25(29(2)10-11-29)34-26(31-24)16-23(32-34)19-9-8-18(13-22(19)30)20-14-21(20)28(36)37-3/h8-9,13,15-17,20-21H,4-7,10-12,14H2,1-3H3/t17-,20?,21-/m1/s1
• InChIKey: BRAFXMPPGIFZKE-UBCDJDFNSA-N
• XLogP: 5.27
• TPSA: 76.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-2-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate?

The IUPAC name of methyl (1R)-2-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate (CID 134430961) is methyl (1R)-2-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate.

What is the SMILES notation for methyl (1R)-2-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate?

The canonical SMILES for methyl (1R)-2-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate is COC(=O)[C@@H]1CC1c1ccc(-c2cc3nc(C(=O)N4CCCCC[C@H]4C)cc(C4(C)CC4)n3n2)c(F)c1.

What is the InChIKey of methyl (1R)-2-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate?

The InChIKey is BRAFXMPPGIFZKE-UBCDJDFNSA-N. The full InChI is InChI=1S/C29H33FN4O3/c1-17-7-5-4-6-12-33(17)27(35)24-15-25(29(2)10-11-29)34-26(31-24)16-23(32-34)19-9-8-18(13-22(19)30)20-14-21(20)28(36)37-3/h8-9,13,15-17,20-21H,4-7,10-12,14H2,1-3H3/t17-,20?,21-/m1/s1.

What are the key properties of methyl (1R)-2-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate?

methyl (1R)-2-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 504.61 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R)-2-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 134430961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).