N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2S,4R)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-methylpyrazole-3-carboxamide

C29H34F6N8O4 — CID 166454756

About N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2S,4R)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-methylpyrazole-3-carboxamide

N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2S,4R)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-methylpyrazole-3-carboxamide (PubChem CID 166454756) has the molecular formula C29H34F6N8O4 and a molecular weight of 672.63 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2S,4R)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2S,4R)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-methylpyrazole-3-carboxamide
• PubChem CID: 166454756
• Molecular Formula: C29H34F6N8O4
• Molecular Weight: 672.63 g/mol
• Exact Mass: 672.26
• IUPAC Name: N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2S,4R)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-methylpyrazole-3-carboxamide
• SMILES: Cn1nccc1C(=O)N[C@H](c1cn2ncc([C@@H]3C[C@@](O)(C(F)F)CCN3C(=O)[C@@H]3CCC(F)(F)CO3)nc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C29H34F6N8O4/c1-41-19(5-10-36-41)23(44)40-22(16-2-6-28(32,33)7-3-16)18-14-43-26(39-18)38-17(13-37-43)20-12-27(46,25(30)31)9-11-42(20)24(45)21-4-8-29(34,35)15-47-21/h5,10,13-14,16,20-22,25,46H,2-4,6-9,11-12,15H2,1H3,(H,40,44)/t20-,21-,22-,27+/m0/s1
• InChIKey: KKDSRGJNBMPBSA-GHIUXRNCSA-N
• XLogP: 3.63
• TPSA: 139.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.63
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2S,4R)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-methylpyrazole-3-carboxamide?

The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2S,4R)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-methylpyrazole-3-carboxamide (CID 166454756) is N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2S,4R)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2S,4R)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2S,4R)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-methylpyrazole-3-carboxamide is Cn1nccc1C(=O)N[C@H](c1cn2ncc([C@@H]3C[C@@](O)(C(F)F)CCN3C(=O)[C@@H]3CCC(F)(F)CO3)nc2n1)C1CCC(F)(F)CC1.

What is the InChIKey of N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2S,4R)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-methylpyrazole-3-carboxamide?

The InChIKey is KKDSRGJNBMPBSA-GHIUXRNCSA-N. The full InChI is InChI=1S/C29H34F6N8O4/c1-41-19(5-10-36-41)23(44)40-22(16-2-6-28(32,33)7-3-16)18-14-43-26(39-18)38-17(13-37-43)20-12-27(46,25(30)31)9-11-42(20)24(45)21-4-8-29(34,35)15-47-21/h5,10,13-14,16,20-22,25,46H,2-4,6-9,11-12,15H2,1H3,(H,40,44)/t20-,21-,22-,27+/m0/s1.

What are the key properties of N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2S,4R)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-methylpyrazole-3-carboxamide?

N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2S,4R)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 672.63 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2S,4R)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 166454756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).