[5-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-1-(5-fluoropyrimidin-2-yl)pyrazol-4-yl]-(3,3-difluoro-4-phenylpyrrolidin-1-yl)methanone

C29H27ClF3N7O — CID 88538389

About [5-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-1-(5-fluoropyrimidin-2-yl)pyrazol-4-yl]-(3,3-difluoro-4-phenylpyrrolidin-1-yl)methanone

[5-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-1-(5-fluoropyrimidin-2-yl)pyrazol-4-yl]-(3,3-difluoro-4-phenylpyrrolidin-1-yl)methanone (PubChem CID 88538389) has the molecular formula C29H27ClF3N7O and a molecular weight of 582.03 g/mol. Its IUPAC name is [5-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-1-(5-fluoropyrimidin-2-yl)pyrazol-4-yl]-(3,3-difluoro-4-phenylpyrrolidin-1-yl)methanone.

Molecular Properties

• Compound Name: [5-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-1-(5-fluoropyrimidin-2-yl)pyrazol-4-yl]-(3,3-difluoro-4-phenylpyrrolidin-1-yl)methanone
• PubChem CID: 88538389
• Molecular Formula: C29H27ClF3N7O
• Molecular Weight: 582.03 g/mol
• Exact Mass: 581.19
• IUPAC Name: [5-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-1-(5-fluoropyrimidin-2-yl)pyrazol-4-yl]-(3,3-difluoro-4-phenylpyrrolidin-1-yl)methanone
• SMILES: O=C(c1cnn(-c2ncc(F)cn2)c1C1CCN(Cc2ccc(Cl)nc2)CC1)N1CC(c2ccccc2)C(F)(F)C1
• InChI: InChI=1S/C29H27ClF3N7O/c30-25-7-6-19(12-34-25)16-38-10-8-21(9-11-38)26-23(15-37-40(26)28-35-13-22(31)14-36-28)27(41)39-17-24(29(32,33)18-39)20-4-2-1-3-5-20/h1-7,12-15,21,24H,8-11,16-18H2
• InChIKey: SNMUKFODUHPRFR-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 80.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.03
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
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 [5-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-1-(5-fluoropyrimidin-2-yl)pyrazol-4-yl]-(3,3-difluoro-4-phenylpyrrolidin-1-yl)methanone?

The IUPAC name of [5-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-1-(5-fluoropyrimidin-2-yl)pyrazol-4-yl]-(3,3-difluoro-4-phenylpyrrolidin-1-yl)methanone (CID 88538389) is [5-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-1-(5-fluoropyrimidin-2-yl)pyrazol-4-yl]-(3,3-difluoro-4-phenylpyrrolidin-1-yl)methanone.

What is the SMILES notation for [5-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-1-(5-fluoropyrimidin-2-yl)pyrazol-4-yl]-(3,3-difluoro-4-phenylpyrrolidin-1-yl)methanone?

The canonical SMILES for [5-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-1-(5-fluoropyrimidin-2-yl)pyrazol-4-yl]-(3,3-difluoro-4-phenylpyrrolidin-1-yl)methanone is O=C(c1cnn(-c2ncc(F)cn2)c1C1CCN(Cc2ccc(Cl)nc2)CC1)N1CC(c2ccccc2)C(F)(F)C1.

What is the InChIKey of [5-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-1-(5-fluoropyrimidin-2-yl)pyrazol-4-yl]-(3,3-difluoro-4-phenylpyrrolidin-1-yl)methanone?

The InChIKey is SNMUKFODUHPRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF3N7O/c30-25-7-6-19(12-34-25)16-38-10-8-21(9-11-38)26-23(15-37-40(26)28-35-13-22(31)14-36-28)27(41)39-17-24(29(32,33)18-39)20-4-2-1-3-5-20/h1-7,12-15,21,24H,8-11,16-18H2.

What are the key properties of [5-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-1-(5-fluoropyrimidin-2-yl)pyrazol-4-yl]-(3,3-difluoro-4-phenylpyrrolidin-1-yl)methanone?

[5-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-1-(5-fluoropyrimidin-2-yl)pyrazol-4-yl]-(3,3-difluoro-4-phenylpyrrolidin-1-yl)methanone has a molecular weight of 582.03 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-1-(5-fluoropyrimidin-2-yl)pyrazol-4-yl]-(3,3-difluoro-4-phenylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 88538389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).