(E)-N-[[6-[(3-fluoro-4-pyridinyl)amino]-2-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C29H31F4N5O — CID 118675785

About (E)-N-[[6-[(3-fluoro-4-pyridinyl)amino]-2-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[[6-[(3-fluoro-4-pyridinyl)amino]-2-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 118675785) has the molecular formula C29H31F4N5O and a molecular weight of 541.59 g/mol. Its IUPAC name is (E)-N-[[6-[(3-fluoro-4-pyridinyl)amino]-2-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[6-[(3-fluoro-4-pyridinyl)amino]-2-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 118675785
• Molecular Formula: C29H31F4N5O
• Molecular Weight: 541.59 g/mol
• Exact Mass: 541.25
• IUPAC Name: (E)-N-[[6-[(3-fluoro-4-pyridinyl)amino]-2-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: CC(C)N1CCC(N(Cc2cccc(Nc3ccncc3F)n2)C(=O)/C=C/c2ccc(C(F)(F)F)cc2)CC1
• InChI: InChI=1S/C29H31F4N5O/c1-20(2)37-16-13-24(14-17-37)38(28(39)11-8-21-6-9-22(10-7-21)29(31,32)33)19-23-4-3-5-27(35-23)36-26-12-15-34-18-25(26)30/h3-12,15,18,20,24H,13-14,16-17,19H2,1-2H3,(H,34,35,36)/b11-8+
• InChIKey: KFZGUSMSRIXHMU-DHZHZOJOSA-N
• XLogP: 6.29
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.59
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[6-[(3-fluoro-4-pyridinyl)amino]-2-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[[6-[(3-fluoro-4-pyridinyl)amino]-2-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 118675785) is (E)-N-[[6-[(3-fluoro-4-pyridinyl)amino]-2-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[[6-[(3-fluoro-4-pyridinyl)amino]-2-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[[6-[(3-fluoro-4-pyridinyl)amino]-2-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is CC(C)N1CCC(N(Cc2cccc(Nc3ccncc3F)n2)C(=O)/C=C/c2ccc(C(F)(F)F)cc2)CC1.

What is the InChIKey of (E)-N-[[6-[(3-fluoro-4-pyridinyl)amino]-2-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is KFZGUSMSRIXHMU-DHZHZOJOSA-N. The full InChI is InChI=1S/C29H31F4N5O/c1-20(2)37-16-13-24(14-17-37)38(28(39)11-8-21-6-9-22(10-7-21)29(31,32)33)19-23-4-3-5-27(35-23)36-26-12-15-34-18-25(26)30/h3-12,15,18,20,24H,13-14,16-17,19H2,1-2H3,(H,34,35,36)/b11-8+.

What are the key properties of (E)-N-[[6-[(3-fluoro-4-pyridinyl)amino]-2-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

(E)-N-[[6-[(3-fluoro-4-pyridinyl)amino]-2-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 541.59 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[6-[(3-fluoro-4-pyridinyl)amino]-2-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 118675785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).