5-[2-[2-amino-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]phenyl]prop-2-enoylamino]-N-cyclopentylpyridine-2-carboxamide

C31H34F2N6O2 — CID 166774319

About 5-[2-[2-amino-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]phenyl]prop-2-enoylamino]-N-cyclopentylpyridine-2-carboxamide

5-[2-[2-amino-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]phenyl]prop-2-enoylamino]-N-cyclopentylpyridine-2-carboxamide (PubChem CID 166774319) has the molecular formula C31H34F2N6O2 and a molecular weight of 560.65 g/mol. Its IUPAC name is 5-[2-[2-amino-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]phenyl]prop-2-enoylamino]-N-cyclopentylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[2-amino-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]phenyl]prop-2-enoylamino]-N-cyclopentylpyridine-2-carboxamide
• PubChem CID: 166774319
• Molecular Formula: C31H34F2N6O2
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.27
• IUPAC Name: 5-[2-[2-amino-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]phenyl]prop-2-enoylamino]-N-cyclopentylpyridine-2-carboxamide
• SMILES: C=C(C(=O)Nc1ccc(C(=O)NC2CCCC2)nc1)c1cc(-c2cncc(CN3CCC(F)(F)CC3)c2)ccc1N
• InChI: InChI=1S/C31H34F2N6O2/c1-20(29(40)38-25-7-9-28(36-18-25)30(41)37-24-4-2-3-5-24)26-15-22(6-8-27(26)34)23-14-21(16-35-17-23)19-39-12-10-31(32,33)11-13-39/h6-9,14-18,24H,1-5,10-13,19,34H2,(H,37,41)(H,38,40)
• InChIKey: NSPYBYGIGCXLBV-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 113.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-amino-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]phenyl]prop-2-enoylamino]-N-cyclopentylpyridine-2-carboxamide?

The IUPAC name of 5-[2-[2-amino-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]phenyl]prop-2-enoylamino]-N-cyclopentylpyridine-2-carboxamide (CID 166774319) is 5-[2-[2-amino-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]phenyl]prop-2-enoylamino]-N-cyclopentylpyridine-2-carboxamide.

What is the SMILES notation for 5-[2-[2-amino-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]phenyl]prop-2-enoylamino]-N-cyclopentylpyridine-2-carboxamide?

The canonical SMILES for 5-[2-[2-amino-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]phenyl]prop-2-enoylamino]-N-cyclopentylpyridine-2-carboxamide is C=C(C(=O)Nc1ccc(C(=O)NC2CCCC2)nc1)c1cc(-c2cncc(CN3CCC(F)(F)CC3)c2)ccc1N.

What is the InChIKey of 5-[2-[2-amino-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]phenyl]prop-2-enoylamino]-N-cyclopentylpyridine-2-carboxamide?

The InChIKey is NSPYBYGIGCXLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N6O2/c1-20(29(40)38-25-7-9-28(36-18-25)30(41)37-24-4-2-3-5-24)26-15-22(6-8-27(26)34)23-14-21(16-35-17-23)19-39-12-10-31(32,33)11-13-39/h6-9,14-18,24H,1-5,10-13,19,34H2,(H,37,41)(H,38,40).

What are the key properties of 5-[2-[2-amino-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]phenyl]prop-2-enoylamino]-N-cyclopentylpyridine-2-carboxamide?

5-[2-[2-amino-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]phenyl]prop-2-enoylamino]-N-cyclopentylpyridine-2-carboxamide has a molecular weight of 560.65 g/mol, XLogP of 5.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-amino-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]phenyl]prop-2-enoylamino]-N-cyclopentylpyridine-2-carboxamide is sourced from PubChem (CID 166774319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).