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

C34H34F9N9O6 — CID 89407068

IUPAC2-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-N-propan-2-yl-6-(trifluoromethyl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)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
InChIInChI=1S/C30H32F3N9O2.2C2HF3O2/c1-18(2)39-28(43)19-11-24(30(31,32)33)40-25(12-19)44-22-5-3-21(4-6-22)41-15-29(16-41,8-9-34)42-14-20(13-38-42)26-23-7-10-35-27(23)37-17-36-26;2*3-2(4,5)1(6)7/h7,10-14,17-18,21-22H,3-6,8,15-16H2,1-2H3,(H,39,43)(H,35,36,37);2*(H,6,7)
InChIKeySTRDRSHYECUEFW-UHFFFAOYSA-N
MW835.68 g/mol
LogP5.95
Rot. Bonds8

About 2-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-N-propan-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-propan-2-yl-6-(trifluoromethyl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 89407068) has the molecular formula C34H34F9N9O6 and a molecular weight of 835.68 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-propan-2-yl-6-(trifluoromethyl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-N-propan-2-yl-6-(trifluoromethyl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID89407068
Molecular FormulaC34H34F9N9O6
Molecular Weight835.68 g/mol
Exact Mass835.25
IUPAC Name2-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-N-propan-2-yl-6-(trifluoromethyl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)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
InChIInChI=1S/C30H32F3N9O2.2C2HF3O2/c1-18(2)39-28(43)19-11-24(30(31,32)33)40-25(12-19)44-22-5-3-21(4-6-22)41-15-29(16-41,8-9-34)42-14-20(13-38-42)26-23-7-10-35-27(23)37-17-36-26;2*3-2(4,5)1(6)7/h7,10-14,17-18,21-22H,3-6,8,15-16H2,1-2H3,(H,39,43)(H,35,36,37);2*(H,6,7)
InChIKeySTRDRSHYECUEFW-UHFFFAOYSA-N
XLogP5.95
TPSA212.24 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.68
LogP ≤ 55.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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

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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-propan-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-propan-2-yl-6-(trifluoromethyl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 89407068) is 2-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-N-propan-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-propan-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-propan-2-yl-6-(trifluoromethyl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is CC(C)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-propan-2-yl-6-(trifluoromethyl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is STRDRSHYECUEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N9O2.2C2HF3O2/c1-18(2)39-28(43)19-11-24(30(31,32)33)40-25(12-19)44-22-5-3-21(4-6-22)41-15-29(16-41,8-9-34)42-14-20(13-38-42)26-23-7-10-35-27(23)37-17-36-26;2*3-2(4,5)1(6)7/h7,10-14,17-18,21-22H,3-6,8,15-16H2,1-2H3,(H,39,43)(H,35,36,37);2*(H,6,7).
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-propan-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-propan-2-yl-6-(trifluoromethyl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 835.68 g/mol, XLogP of 5.95, 8 rotatable bonds, 4 hydrogen bond donors, and 11 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-propan-2-yl-6-(trifluoromethyl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 89407068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).