1-tert-butyl-N-[[4-[3-cyano-5-[3-(2-methylprop-2-enoylamino)piperidin-1-yl]-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]triazole-4-carboxamide

C30H35FN8O2 — CID 175499860

About 1-tert-butyl-N-[[4-[3-cyano-5-[3-(2-methylprop-2-enoylamino)piperidin-1-yl]-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]triazole-4-carboxamide

1-tert-butyl-N-[[4-[3-cyano-5-[3-(2-methylprop-2-enoylamino)piperidin-1-yl]-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]triazole-4-carboxamide (PubChem CID 175499860) has the molecular formula C30H35FN8O2 and a molecular weight of 558.66 g/mol. Its IUPAC name is 1-tert-butyl-N-[[4-[3-cyano-5-[3-(2-methylprop-2-enoylamino)piperidin-1-yl]-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-N-[[4-[3-cyano-5-[3-(2-methylprop-2-enoylamino)piperidin-1-yl]-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]triazole-4-carboxamide
• PubChem CID: 175499860
• Molecular Formula: C30H35FN8O2
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.29
• IUPAC Name: 1-tert-butyl-N-[[4-[3-cyano-5-[3-(2-methylprop-2-enoylamino)piperidin-1-yl]-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]triazole-4-carboxamide
• SMILES: C=C(C)C(=O)NC1CCCN(c2cncc(C#N)c2-c2ccc(CNC(=O)c3cn(C(C)(C)C)nn3)c(C)c2F)C1
• InChI: InChI=1S/C30H35FN8O2/c1-18(2)28(40)35-22-8-7-11-38(16-22)25-15-33-13-21(12-32)26(25)23-10-9-20(19(3)27(23)31)14-34-29(41)24-17-39(37-36-24)30(4,5)6/h9-10,13,15,17,22H,1,7-8,11,14,16H2,2-6H3,(H,34,41)(H,35,40)
• InChIKey: LLJMWWBCRYKYEY-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 128.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[[4-[3-cyano-5-[3-(2-methylprop-2-enoylamino)piperidin-1-yl]-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]triazole-4-carboxamide?

The IUPAC name of 1-tert-butyl-N-[[4-[3-cyano-5-[3-(2-methylprop-2-enoylamino)piperidin-1-yl]-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]triazole-4-carboxamide (CID 175499860) is 1-tert-butyl-N-[[4-[3-cyano-5-[3-(2-methylprop-2-enoylamino)piperidin-1-yl]-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-tert-butyl-N-[[4-[3-cyano-5-[3-(2-methylprop-2-enoylamino)piperidin-1-yl]-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]triazole-4-carboxamide?

The canonical SMILES for 1-tert-butyl-N-[[4-[3-cyano-5-[3-(2-methylprop-2-enoylamino)piperidin-1-yl]-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]triazole-4-carboxamide is C=C(C)C(=O)NC1CCCN(c2cncc(C#N)c2-c2ccc(CNC(=O)c3cn(C(C)(C)C)nn3)c(C)c2F)C1.

What is the InChIKey of 1-tert-butyl-N-[[4-[3-cyano-5-[3-(2-methylprop-2-enoylamino)piperidin-1-yl]-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]triazole-4-carboxamide?

The InChIKey is LLJMWWBCRYKYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN8O2/c1-18(2)28(40)35-22-8-7-11-38(16-22)25-15-33-13-21(12-32)26(25)23-10-9-20(19(3)27(23)31)14-34-29(41)24-17-39(37-36-24)30(4,5)6/h9-10,13,15,17,22H,1,7-8,11,14,16H2,2-6H3,(H,34,41)(H,35,40).

What are the key properties of 1-tert-butyl-N-[[4-[3-cyano-5-[3-(2-methylprop-2-enoylamino)piperidin-1-yl]-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]triazole-4-carboxamide?

1-tert-butyl-N-[[4-[3-cyano-5-[3-(2-methylprop-2-enoylamino)piperidin-1-yl]-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]triazole-4-carboxamide has a molecular weight of 558.66 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-N-[[4-[3-cyano-5-[3-(2-methylprop-2-enoylamino)piperidin-1-yl]-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 175499860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).