N-[3-(difluoromethyl)-1-[4-[(2R)-4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3,5-difluorophenyl]azetidine-3-carbonyl]-2-(methoxymethyl)piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

C41H44F7N11O6 — CID 176797051

About N-[3-(difluoromethyl)-1-[4-[(2R)-4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3,5-difluorophenyl]azetidine-3-carbonyl]-2-(methoxymethyl)piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

N-[3-(difluoromethyl)-1-[4-[(2R)-4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3,5-difluorophenyl]azetidine-3-carbonyl]-2-(methoxymethyl)piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (PubChem CID 176797051) has the molecular formula C41H44F7N11O6 and a molecular weight of 919.86 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[(2R)-4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3,5-difluorophenyl]azetidine-3-carbonyl]-2-(methoxymethyl)piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-[4-[(2R)-4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3,5-difluorophenyl]azetidine-3-carbonyl]-2-(methoxymethyl)piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 176797051
• Molecular Formula: C41H44F7N11O6
• Molecular Weight: 919.86 g/mol
• Exact Mass: 919.34
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[(2R)-4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3,5-difluorophenyl]azetidine-3-carbonyl]-2-(methoxymethyl)piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
• SMILES: COC[C@H]1CN(C(=O)C2CN(c3cc(F)c(N4CCC(=O)NC4=O)c(F)c3)C2)CCN1C1CCC(n2cc(NC(=O)c3coc(-c4ccnc(NCC(F)(F)F)c4)n3)c(C(F)F)n2)CC1
• InChI: InChI=1S/C41H44F7N11O6/c1-64-19-27-17-55(39(62)23-15-56(16-23)26-13-28(42)35(29(43)14-26)58-9-7-33(60)53-40(58)63)10-11-57(27)24-2-4-25(5-3-24)59-18-30(34(54-59)36(44)45)51-37(61)31-20-65-38(52-31)22-6-8-49-32(12-22)50-21-41(46,47)48/h6,8,12-14,18,20,23-25,27,36H,2-5,7,9-11,15-17,19,21H2,1H3,(H,49,50)(H,51,61)(H,53,60,63)/t24?,25?,27-/m1/s1
• InChIKey: VLSZJIIKBCYYLG-JYPDZDFGSA-N
• XLogP: 5.60
• TPSA: 183.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.86
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[(2R)-4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3,5-difluorophenyl]azetidine-3-carbonyl]-2-(methoxymethyl)piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[3-(difluoromethyl)-1-[4-[(2R)-4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3,5-difluorophenyl]azetidine-3-carbonyl]-2-(methoxymethyl)piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (CID 176797051) is N-[3-(difluoromethyl)-1-[4-[(2R)-4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3,5-difluorophenyl]azetidine-3-carbonyl]-2-(methoxymethyl)piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[(2R)-4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3,5-difluorophenyl]azetidine-3-carbonyl]-2-(methoxymethyl)piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[(2R)-4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3,5-difluorophenyl]azetidine-3-carbonyl]-2-(methoxymethyl)piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is COC[C@H]1CN(C(=O)C2CN(c3cc(F)c(N4CCC(=O)NC4=O)c(F)c3)C2)CCN1C1CCC(n2cc(NC(=O)c3coc(-c4ccnc(NCC(F)(F)F)c4)n3)c(C(F)F)n2)CC1.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[(2R)-4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3,5-difluorophenyl]azetidine-3-carbonyl]-2-(methoxymethyl)piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The InChIKey is VLSZJIIKBCYYLG-JYPDZDFGSA-N. The full InChI is InChI=1S/C41H44F7N11O6/c1-64-19-27-17-55(39(62)23-15-56(16-23)26-13-28(42)35(29(43)14-26)58-9-7-33(60)53-40(58)63)10-11-57(27)24-2-4-25(5-3-24)59-18-30(34(54-59)36(44)45)51-37(61)31-20-65-38(52-31)22-6-8-49-32(12-22)50-21-41(46,47)48/h6,8,12-14,18,20,23-25,27,36H,2-5,7,9-11,15-17,19,21H2,1H3,(H,49,50)(H,51,61)(H,53,60,63)/t24?,25?,27-/m1/s1.

What are the key properties of N-[3-(difluoromethyl)-1-[4-[(2R)-4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3,5-difluorophenyl]azetidine-3-carbonyl]-2-(methoxymethyl)piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

N-[3-(difluoromethyl)-1-[4-[(2R)-4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3,5-difluorophenyl]azetidine-3-carbonyl]-2-(methoxymethyl)piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide has a molecular weight of 919.86 g/mol, XLogP of 5.60, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[(2R)-4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3,5-difluorophenyl]azetidine-3-carbonyl]-2-(methoxymethyl)piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 176797051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).