6-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-N-ethyl-N-methyl-2-(trifluoromethyl)pyrimidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

C33H33F9N10O6 — CID 86676925

About 6-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-N-ethyl-N-methyl-2-(trifluoromethyl)pyrimidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

6-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-N-ethyl-N-methyl-2-(trifluoromethyl)pyrimidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86676925) has the molecular formula C33H33F9N10O6 and a molecular weight of 836.67 g/mol. Its IUPAC name is 6-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-N-ethyl-N-methyl-2-(trifluoromethyl)pyrimidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 6-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-N-ethyl-N-methyl-2-(trifluoromethyl)pyrimidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 86676925
• Molecular Formula: C33H33F9N10O6
• Molecular Weight: 836.67 g/mol
• Exact Mass: 836.24
• IUPAC Name: 6-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-N-ethyl-N-methyl-2-(trifluoromethyl)pyrimidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCN(C)C(=O)c1cc(OC2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H31F3N10O2.2C2HF3O2/c1-3-40(2)26(43)22-12-23(39-27(38-22)29(30,31)32)44-20-6-4-19(5-7-20)41-15-28(16-41,9-10-33)42-14-18(13-37-42)24-21-8-11-34-25(21)36-17-35-24;2*3-2(4,5)1(6)7/h8,11-14,17,19-20H,3-7,9,15-16H2,1-2H3,(H,34,35,36);2*(H,6,7)
• InChIKey: FLJUGLQEZDEJCZ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 216.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.67
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-N-ethyl-N-methyl-2-(trifluoromethyl)pyrimidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 6-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-N-ethyl-N-methyl-2-(trifluoromethyl)pyrimidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 86676925) is 6-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-N-ethyl-N-methyl-2-(trifluoromethyl)pyrimidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 6-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-N-ethyl-N-methyl-2-(trifluoromethyl)pyrimidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 6-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-N-ethyl-N-methyl-2-(trifluoromethyl)pyrimidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is CCN(C)C(=O)c1cc(OC2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 6-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-N-ethyl-N-methyl-2-(trifluoromethyl)pyrimidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is FLJUGLQEZDEJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N10O2.2C2HF3O2/c1-3-40(2)26(43)22-12-23(39-27(38-22)29(30,31)32)44-20-6-4-19(5-7-20)41-15-28(16-41,9-10-33)42-14-18(13-37-42)24-21-8-11-34-25(21)36-17-35-24;2*3-2(4,5)1(6)7/h8,11-14,17,19-20H,3-7,9,15-16H2,1-2H3,(H,34,35,36);2*(H,6,7).

What are the key properties of 6-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-N-ethyl-N-methyl-2-(trifluoromethyl)pyrimidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

6-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-N-ethyl-N-methyl-2-(trifluoromethyl)pyrimidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 836.67 g/mol, XLogP of 5.30, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-N-ethyl-N-methyl-2-(trifluoromethyl)pyrimidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86676925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).