1-[(1S,2S,4R)-2-cyano-4-hydroxy-4-methylcyclohexyl]-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide

C23H28F3N5O3 — CID 89471229

IUPAC1-[(1S,2S,4R)-2-cyano-4-hydroxy-4-methylcyclohexyl]-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide
SMILESCC(C)(c1ccc(Nc2nn([C@H]3CC[C@@](C)(O)C[C@@H]3C#N)cc2C(N)=O)cc1)C(O)C(F)(F)F
InChIInChI=1S/C23H28F3N5O3/c1-21(2,20(33)23(24,25)26)14-4-6-15(7-5-14)29-19-16(18(28)32)12-31(30-19)17-8-9-22(3,34)10-13(17)11-27/h4-7,12-13,17,20,33-34H,8-10H2,1-3H3,(H2,28,32)(H,29,30)/t13-,17+,20?,22-/m1/s1
InChIKeyLLXFBACXMBKTQL-KKUPTDEVSA-N
MW479.50 g/mol
LogP3.54
Rot. Bonds6

About 1-[(1S,2S,4R)-2-cyano-4-hydroxy-4-methylcyclohexyl]-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide

1-[(1S,2S,4R)-2-cyano-4-hydroxy-4-methylcyclohexyl]-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide (PubChem CID 89471229) has the molecular formula C23H28F3N5O3 and a molecular weight of 479.50 g/mol. Its IUPAC name is 1-[(1S,2S,4R)-2-cyano-4-hydroxy-4-methylcyclohexyl]-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S,4R)-2-cyano-4-hydroxy-4-methylcyclohexyl]-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide
PubChem CID89471229
Molecular FormulaC23H28F3N5O3
Molecular Weight479.50 g/mol
Exact Mass479.21
IUPAC Name1-[(1S,2S,4R)-2-cyano-4-hydroxy-4-methylcyclohexyl]-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide
SMILESCC(C)(c1ccc(Nc2nn([C@H]3CC[C@@](C)(O)C[C@@H]3C#N)cc2C(N)=O)cc1)C(O)C(F)(F)F
InChIInChI=1S/C23H28F3N5O3/c1-21(2,20(33)23(24,25)26)14-4-6-15(7-5-14)29-19-16(18(28)32)12-31(30-19)17-8-9-22(3,34)10-13(17)11-27/h4-7,12-13,17,20,33-34H,8-10H2,1-3H3,(H2,28,32)(H,29,30)/t13-,17+,20?,22-/m1/s1
InChIKeyLLXFBACXMBKTQL-KKUPTDEVSA-N
XLogP3.54
TPSA137.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[(1S,2S,4R)-2-cyano-4-hydroxy-4-methylcyclohexyl]-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4R)-2-cyano-4-hydroxy-4-methylcyclohexyl]-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2S,4R)-2-cyano-4-hydroxy-4-methylcyclohexyl]-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide (CID 89471229) is 1-[(1S,2S,4R)-2-cyano-4-hydroxy-4-methylcyclohexyl]-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S,4R)-2-cyano-4-hydroxy-4-methylcyclohexyl]-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2S,4R)-2-cyano-4-hydroxy-4-methylcyclohexyl]-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide is CC(C)(c1ccc(Nc2nn([C@H]3CC[C@@](C)(O)C[C@@H]3C#N)cc2C(N)=O)cc1)C(O)C(F)(F)F.
What is the InChIKey of 1-[(1S,2S,4R)-2-cyano-4-hydroxy-4-methylcyclohexyl]-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide?
The InChIKey is LLXFBACXMBKTQL-KKUPTDEVSA-N. The full InChI is InChI=1S/C23H28F3N5O3/c1-21(2,20(33)23(24,25)26)14-4-6-15(7-5-14)29-19-16(18(28)32)12-31(30-19)17-8-9-22(3,34)10-13(17)11-27/h4-7,12-13,17,20,33-34H,8-10H2,1-3H3,(H2,28,32)(H,29,30)/t13-,17+,20?,22-/m1/s1.
What are the key properties of 1-[(1S,2S,4R)-2-cyano-4-hydroxy-4-methylcyclohexyl]-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide?
1-[(1S,2S,4R)-2-cyano-4-hydroxy-4-methylcyclohexyl]-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide has a molecular weight of 479.50 g/mol, XLogP of 3.54, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4R)-2-cyano-4-hydroxy-4-methylcyclohexyl]-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 89471229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).