1-[(3S,4R)-1-benzyl-4-(2-fluoro-4-pyridinyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

C31H31FN8O — CID 137495227

About 1-[(3S,4R)-1-benzyl-4-(2-fluoro-4-pyridinyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

1-[(3S,4R)-1-benzyl-4-(2-fluoro-4-pyridinyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 137495227) has the molecular formula C31H31FN8O and a molecular weight of 550.64 g/mol. Its IUPAC name is 1-[(3S,4R)-1-benzyl-4-(2-fluoro-4-pyridinyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(3S,4R)-1-benzyl-4-(2-fluoro-4-pyridinyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
• PubChem CID: 137495227
• Molecular Formula: C31H31FN8O
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.26
• IUPAC Name: 1-[(3S,4R)-1-benzyl-4-(2-fluoro-4-pyridinyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
• SMILES: Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccnc(F)c1
• InChI: InChI=1S/C31H31FN8O/c1-21-29(24-16-34-38(2)18-24)37-40(25-11-7-4-8-12-25)30(21)36-31(41)35-27-20-39(17-22-9-5-3-6-10-22)19-26(27)23-13-14-33-28(32)15-23/h3-16,18,26-27H,17,19-20H2,1-2H3,(H2,35,36,41)/t26-,27+/m0/s1
• InChIKey: VKMVZCSWQXSONI-RRPNLBNLSA-N
• XLogP: 4.91
• TPSA: 92.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-1-benzyl-4-(2-fluoro-4-pyridinyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?

The IUPAC name of 1-[(3S,4R)-1-benzyl-4-(2-fluoro-4-pyridinyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 137495227) is 1-[(3S,4R)-1-benzyl-4-(2-fluoro-4-pyridinyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

What is the SMILES notation for 1-[(3S,4R)-1-benzyl-4-(2-fluoro-4-pyridinyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?

The canonical SMILES for 1-[(3S,4R)-1-benzyl-4-(2-fluoro-4-pyridinyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccnc(F)c1.

What is the InChIKey of 1-[(3S,4R)-1-benzyl-4-(2-fluoro-4-pyridinyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?

The InChIKey is VKMVZCSWQXSONI-RRPNLBNLSA-N. The full InChI is InChI=1S/C31H31FN8O/c1-21-29(24-16-34-38(2)18-24)37-40(25-11-7-4-8-12-25)30(21)36-31(41)35-27-20-39(17-22-9-5-3-6-10-22)19-26(27)23-13-14-33-28(32)15-23/h3-16,18,26-27H,17,19-20H2,1-2H3,(H2,35,36,41)/t26-,27+/m0/s1.

What are the key properties of 1-[(3S,4R)-1-benzyl-4-(2-fluoro-4-pyridinyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?

1-[(3S,4R)-1-benzyl-4-(2-fluoro-4-pyridinyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 550.64 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-1-benzyl-4-(2-fluoro-4-pyridinyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 137495227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).