1-[(3S,4R)-4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one

C32H34FN7O2 — CID 140961550

About 1-[(3S,4R)-4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one

1-[(3S,4R)-4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one (PubChem CID 140961550) has the molecular formula C32H34FN7O2 and a molecular weight of 567.67 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[(3S,4R)-4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one
• PubChem CID: 140961550
• Molecular Formula: C32H34FN7O2
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.28
• IUPAC Name: 1-[(3S,4R)-4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one
• SMILES: COCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3cnc4c(cnn4C)c3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)C1
• InChI: InChI=1S/C32H34FN7O2/c1-21-29(16-27(41)14-25-19-39(11-12-42-3)20-28(25)22-9-10-34-30(33)15-22)40(26-7-5-4-6-8-26)37-31(21)23-13-24-18-36-38(2)32(24)35-17-23/h4-10,13,15,17-18,25,28H,11-12,14,16,19-20H2,1-3H3/t25-,28+/m1/s1
• InChIKey: MTAOZURHJVJREY-NAKRPHOHSA-N
• XLogP: 4.53
• TPSA: 90.96 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one?

The IUPAC name of 1-[(3S,4R)-4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one (CID 140961550) is 1-[(3S,4R)-4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one.

What is the SMILES notation for 1-[(3S,4R)-4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one?

The canonical SMILES for 1-[(3S,4R)-4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one is COCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3cnc4c(cnn4C)c3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)C1.

What is the InChIKey of 1-[(3S,4R)-4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one?

The InChIKey is MTAOZURHJVJREY-NAKRPHOHSA-N. The full InChI is InChI=1S/C32H34FN7O2/c1-21-29(16-27(41)14-25-19-39(11-12-42-3)20-28(25)22-9-10-34-30(33)15-22)40(26-7-5-4-6-8-26)37-31(21)23-13-24-18-36-38(2)32(24)35-17-23/h4-10,13,15,17-18,25,28H,11-12,14,16,19-20H2,1-3H3/t25-,28+/m1/s1.

What are the key properties of 1-[(3S,4R)-4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one?

1-[(3S,4R)-4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one has a molecular weight of 567.67 g/mol, XLogP of 4.53, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one is sourced from PubChem (CID 140961550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).