1-(2-cyanocyclohexyl)-3-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)anilino]pyrazole-4-carboxamide;fluoroform

C22H27F4N5O2 — CID 144556387

IUPAC1-(2-cyanocyclohexyl)-3-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)anilino]pyrazole-4-carboxamide;fluoroform
SMILESCC(C)(CO)c1ccc(Nc2nn(C3CCCCC3C#N)cc2C(N)=O)cc1F.FC(F)F
InChIInChI=1S/C21H26FN5O2.CHF3/c1-21(2,12-28)16-8-7-14(9-17(16)22)25-20-15(19(24)29)11-27(26-20)18-6-4-3-5-13(18)10-23;2-1(3)4/h7-9,11,13,18,28H,3-6,12H2,1-2H3,(H2,24,29)(H,25,26);1H
InChIKeyOGCACXCIHQUXSH-UHFFFAOYSA-N
MW469.48 g/mol
LogP4.57
Rot. Bonds6

About 1-(2-cyanocyclohexyl)-3-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)anilino]pyrazole-4-carboxamide;fluoroform

1-(2-cyanocyclohexyl)-3-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)anilino]pyrazole-4-carboxamide;fluoroform (PubChem CID 144556387) has the molecular formula C22H27F4N5O2 and a molecular weight of 469.48 g/mol. Its IUPAC name is 1-(2-cyanocyclohexyl)-3-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)anilino]pyrazole-4-carboxamide;fluoroform.

Molecular Properties

Compound Name1-(2-cyanocyclohexyl)-3-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)anilino]pyrazole-4-carboxamide;fluoroform
PubChem CID144556387
Molecular FormulaC22H27F4N5O2
Molecular Weight469.48 g/mol
Exact Mass469.21
IUPAC Name1-(2-cyanocyclohexyl)-3-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)anilino]pyrazole-4-carboxamide;fluoroform
SMILESCC(C)(CO)c1ccc(Nc2nn(C3CCCCC3C#N)cc2C(N)=O)cc1F.FC(F)F
InChIInChI=1S/C21H26FN5O2.CHF3/c1-21(2,12-28)16-8-7-14(9-17(16)22)25-20-15(19(24)29)11-27(26-20)18-6-4-3-5-13(18)10-23;2-1(3)4/h7-9,11,13,18,28H,3-6,12H2,1-2H3,(H2,24,29)(H,25,26);1H
InChIKeyOGCACXCIHQUXSH-UHFFFAOYSA-N
XLogP4.57
TPSA116.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanocyclohexyl)-3-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)anilino]pyrazole-4-carboxamide;fluoroform?
The IUPAC name of 1-(2-cyanocyclohexyl)-3-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)anilino]pyrazole-4-carboxamide;fluoroform (CID 144556387) is 1-(2-cyanocyclohexyl)-3-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)anilino]pyrazole-4-carboxamide;fluoroform.
What is the SMILES notation for 1-(2-cyanocyclohexyl)-3-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)anilino]pyrazole-4-carboxamide;fluoroform?
The canonical SMILES for 1-(2-cyanocyclohexyl)-3-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)anilino]pyrazole-4-carboxamide;fluoroform is CC(C)(CO)c1ccc(Nc2nn(C3CCCCC3C#N)cc2C(N)=O)cc1F.FC(F)F.
What is the InChIKey of 1-(2-cyanocyclohexyl)-3-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)anilino]pyrazole-4-carboxamide;fluoroform?
The InChIKey is OGCACXCIHQUXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O2.CHF3/c1-21(2,12-28)16-8-7-14(9-17(16)22)25-20-15(19(24)29)11-27(26-20)18-6-4-3-5-13(18)10-23;2-1(3)4/h7-9,11,13,18,28H,3-6,12H2,1-2H3,(H2,24,29)(H,25,26);1H.
What are the key properties of 1-(2-cyanocyclohexyl)-3-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)anilino]pyrazole-4-carboxamide;fluoroform?
1-(2-cyanocyclohexyl)-3-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)anilino]pyrazole-4-carboxamide;fluoroform has a molecular weight of 469.48 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanocyclohexyl)-3-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)anilino]pyrazole-4-carboxamide;fluoroform is sourced from PubChem (CID 144556387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).