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

C29H34FN5O3 — CID 122663478

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

methyl (3S)-1-[4-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidine-3-carboxylate (PubChem CID 122663478) has the molecular formula C29H34FN5O3 and a molecular weight of 519.62 g/mol. Its IUPAC name is methyl (3S)-1-[4-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3S)-1-[4-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidine-3-carboxylate
• PubChem CID: 122663478
• Molecular Formula: C29H34FN5O3
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.26
• IUPAC Name: methyl (3S)-1-[4-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidine-3-carboxylate
• SMILES: COC(=O)[C@H]1CCN(c2ccc(-c3cc4nc(C(=O)N5CCCCC[C@H]5C)cc(C5CC5)n4n3)c(F)c2)C1
• InChI: InChI=1S/C29H34FN5O3/c1-18-6-4-3-5-12-34(18)28(36)25-15-26(19-7-8-19)35-27(31-25)16-24(32-35)22-10-9-21(14-23(22)30)33-13-11-20(17-33)29(37)38-2/h9-10,14-16,18-20H,3-8,11-13,17H2,1-2H3/t18-,20+/m1/s1
• InChIKey: ILDREKKFWUYNQI-QUCCMNQESA-N
• XLogP: 4.82
• TPSA: 80.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (3S)-1-[4-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidine-3-carboxylate (CID 122663478) is methyl (3S)-1-[4-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidine-3-carboxylate.

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

The canonical SMILES for methyl (3S)-1-[4-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidine-3-carboxylate is COC(=O)[C@H]1CCN(c2ccc(-c3cc4nc(C(=O)N5CCCCC[C@H]5C)cc(C5CC5)n4n3)c(F)c2)C1.

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

The InChIKey is ILDREKKFWUYNQI-QUCCMNQESA-N. The full InChI is InChI=1S/C29H34FN5O3/c1-18-6-4-3-5-12-34(18)28(36)25-15-26(19-7-8-19)35-27(31-25)16-24(32-35)22-10-9-21(14-23(22)30)33-13-11-20(17-33)29(37)38-2/h9-10,14-16,18-20H,3-8,11-13,17H2,1-2H3/t18-,20+/m1/s1.

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

methyl (3S)-1-[4-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidine-3-carboxylate has a molecular weight of 519.62 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-1-[4-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 122663478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).