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

C31H34F3N9O2 — CID 71257534

IUPACN-butan-2-yl-2-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-6-(trifluoromethyl)pyridine-4-carboxamide
SMILESCCC(C)NC(=O)c1cc(OC2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)c1
InChIInChI=1S/C31H34F3N9O2/c1-3-19(2)40-29(44)20-12-25(31(32,33)34)41-26(13-20)45-23-6-4-22(5-7-23)42-16-30(17-42,9-10-35)43-15-21(14-39-43)27-24-8-11-36-28(24)38-18-37-27/h8,11-15,18-19,22-23H,3-7,9,16-17H2,1-2H3,(H,40,44)(H,36,37,38)
InChIKeySRUDZPMXVDPHBV-UHFFFAOYSA-N
MW621.67 g/mol
LogP5.08
Rot. Bonds9

About N-butan-2-yl-2-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-6-(trifluoromethyl)pyridine-4-carboxamide

N-butan-2-yl-2-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-6-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 71257534) has the molecular formula C31H34F3N9O2 and a molecular weight of 621.67 g/mol. Its IUPAC name is N-butan-2-yl-2-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-6-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-6-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID71257534
Molecular FormulaC31H34F3N9O2
Molecular Weight621.67 g/mol
Exact Mass621.28
IUPAC NameN-butan-2-yl-2-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-6-(trifluoromethyl)pyridine-4-carboxamide
SMILESCCC(C)NC(=O)c1cc(OC2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)c1
InChIInChI=1S/C31H34F3N9O2/c1-3-19(2)40-29(44)20-12-25(31(32,33)34)41-26(13-20)45-23-6-4-22(5-7-23)42-16-30(17-42,9-10-35)43-15-21(14-39-43)27-24-8-11-36-28(24)38-18-37-27/h8,11-15,18-19,22-23H,3-7,9,16-17H2,1-2H3,(H,40,44)(H,36,37,38)
InChIKeySRUDZPMXVDPHBV-UHFFFAOYSA-N
XLogP5.08
TPSA137.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.67
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-6-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-butan-2-yl-2-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-6-(trifluoromethyl)pyridine-4-carboxamide (CID 71257534) is N-butan-2-yl-2-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-6-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-butan-2-yl-2-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-6-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-butan-2-yl-2-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-6-(trifluoromethyl)pyridine-4-carboxamide is CCC(C)NC(=O)c1cc(OC2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)c1.
What is the InChIKey of N-butan-2-yl-2-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-6-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is SRUDZPMXVDPHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N9O2/c1-3-19(2)40-29(44)20-12-25(31(32,33)34)41-26(13-20)45-23-6-4-22(5-7-23)42-16-30(17-42,9-10-35)43-15-21(14-39-43)27-24-8-11-36-28(24)38-18-37-27/h8,11-15,18-19,22-23H,3-7,9,16-17H2,1-2H3,(H,40,44)(H,36,37,38).
What are the key properties of N-butan-2-yl-2-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-6-(trifluoromethyl)pyridine-4-carboxamide?
N-butan-2-yl-2-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-6-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 621.67 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-6-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 71257534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).