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

C34H34F9N9O7 — CID 89407054

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

2-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-N-[(2S)-1-hydroxypropan-2-yl]-6-(trifluoromethyl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 89407054) has the molecular formula C34H34F9N9O7 and a molecular weight of 851.68 g/mol. Its IUPAC name is 2-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-N-[(2S)-1-hydroxypropan-2-yl]-6-(trifluoromethyl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-N-[(2S)-1-hydroxypropan-2-yl]-6-(trifluoromethyl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 89407054
• Molecular Formula: C34H34F9N9O7
• Molecular Weight: 851.68 g/mol
• Exact Mass: 851.24
• IUPAC Name: 2-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-N-[(2S)-1-hydroxypropan-2-yl]-6-(trifluoromethyl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: C[C@@H](CO)NC(=O)c1cc(OC2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H32F3N9O3.2C2HF3O2/c1-18(14-43)39-28(44)19-10-24(30(31,32)33)40-25(11-19)45-22-4-2-21(3-5-22)41-15-29(16-41,7-8-34)42-13-20(12-38-42)26-23-6-9-35-27(23)37-17-36-26;2*3-2(4,5)1(6)7/h6,9-13,17-18,21-22,43H,2-5,7,14-16H2,1H3,(H,39,44)(H,35,36,37);2*(H,6,7)/t18-,21?,22?;;/m0../s1
• InChIKey: SJQCUTJRNXNPCQ-LQFRSHIOSA-N
• XLogP: 4.93
• TPSA: 232.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.68
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 2-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-N-[(2S)-1-hydroxypropan-2-yl]-6-(trifluoromethyl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 89407054) is 2-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-N-[(2S)-1-hydroxypropan-2-yl]-6-(trifluoromethyl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 2-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-N-[(2S)-1-hydroxypropan-2-yl]-6-(trifluoromethyl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is C[C@@H](CO)NC(=O)c1cc(OC2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is SJQCUTJRNXNPCQ-LQFRSHIOSA-N. The full InChI is InChI=1S/C30H32F3N9O3.2C2HF3O2/c1-18(14-43)39-28(44)19-10-24(30(31,32)33)40-25(11-19)45-22-4-2-21(3-5-22)41-15-29(16-41,7-8-34)42-13-20(12-38-42)26-23-6-9-35-27(23)37-17-36-26;2*3-2(4,5)1(6)7/h6,9-13,17-18,21-22,43H,2-5,7,14-16H2,1H3,(H,39,44)(H,35,36,37);2*(H,6,7)/t18-,21?,22?;;/m0../s1.

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

2-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-N-[(2S)-1-hydroxypropan-2-yl]-6-(trifluoromethyl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 851.68 g/mol, XLogP of 4.93, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-N-[(2S)-1-hydroxypropan-2-yl]-6-(trifluoromethyl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 89407054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).