methyl 3-[4-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate

C27H31FN4O3 — CID 145178390

About methyl 3-[4-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate

methyl 3-[4-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate (PubChem CID 145178390) has the molecular formula C27H31FN4O3 and a molecular weight of 478.57 g/mol. Its IUPAC name is methyl 3-[4-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate
• PubChem CID: 145178390
• Molecular Formula: C27H31FN4O3
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.24
• IUPAC Name: methyl 3-[4-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate
• SMILES: COC(=O)CCc1ccc(-c2cc3nc(C(=O)N4CCCCC[C@H]4C)cc(C4CC4)n3n2)c(F)c1
• InChI: InChI=1S/C27H31FN4O3/c1-17-6-4-3-5-13-31(17)27(34)23-15-24(19-9-10-19)32-25(29-23)16-22(30-32)20-11-7-18(14-21(20)28)8-12-26(33)35-2/h7,11,14-17,19H,3-6,8-10,12-13H2,1-2H3/t17-/m1/s1
• InChIKey: XACYTTMXUUFJKQ-QGZVFWFLSA-N
• XLogP: 4.92
• TPSA: 76.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 3-[4-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate (CID 145178390) is methyl 3-[4-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate.

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

The canonical SMILES for methyl 3-[4-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate is COC(=O)CCc1ccc(-c2cc3nc(C(=O)N4CCCCC[C@H]4C)cc(C4CC4)n3n2)c(F)c1.

What is the InChIKey of methyl 3-[4-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate?

The InChIKey is XACYTTMXUUFJKQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H31FN4O3/c1-17-6-4-3-5-13-31(17)27(34)23-15-24(19-9-10-19)32-25(29-23)16-22(30-32)20-11-7-18(14-21(20)28)8-12-26(33)35-2/h7,11,14-17,19H,3-6,8-10,12-13H2,1-2H3/t17-/m1/s1.

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

methyl 3-[4-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate has a molecular weight of 478.57 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate is sourced from PubChem (CID 145178390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).