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

C22H26F3N5O3 — CID 89470823

IUPAC1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide
SMILESCC(C)(c1ccc(Nc2nn([C@H]3CC[C@H](O)C[C@@H]3C#N)cc2C(N)=O)cc1)C(O)C(F)(F)F
InChIInChI=1S/C22H26F3N5O3/c1-21(2,20(33)22(23,24)25)13-3-5-14(6-4-13)28-19-16(18(27)32)11-30(29-19)17-8-7-15(31)9-12(17)10-26/h3-6,11-12,15,17,20,31,33H,7-9H2,1-2H3,(H2,27,32)(H,28,29)/t12-,15+,17+,20?/m1/s1
InChIKeyZHYKSATUMFDUHL-JKJVBQRSSA-N
MW465.48 g/mol
LogP3.15
Rot. Bonds6

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

1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide (PubChem CID 89470823) has the molecular formula C22H26F3N5O3 and a molecular weight of 465.48 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide
PubChem CID89470823
Molecular FormulaC22H26F3N5O3
Molecular Weight465.48 g/mol
Exact Mass465.20
IUPAC Name1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide
SMILESCC(C)(c1ccc(Nc2nn([C@H]3CC[C@H](O)C[C@@H]3C#N)cc2C(N)=O)cc1)C(O)C(F)(F)F
InChIInChI=1S/C22H26F3N5O3/c1-21(2,20(33)22(23,24)25)13-3-5-14(6-4-13)28-19-16(18(27)32)11-30(29-19)17-8-7-15(31)9-12(17)10-26/h3-6,11-12,15,17,20,31,33H,7-9H2,1-2H3,(H2,27,32)(H,28,29)/t12-,15+,17+,20?/m1/s1
InChIKeyZHYKSATUMFDUHL-JKJVBQRSSA-N
XLogP3.15
TPSA137.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-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,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide (CID 89470823) is 1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-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,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-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@H](O)C[C@@H]3C#N)cc2C(N)=O)cc1)C(O)C(F)(F)F.
What is the InChIKey of 1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide?
The InChIKey is ZHYKSATUMFDUHL-JKJVBQRSSA-N. The full InChI is InChI=1S/C22H26F3N5O3/c1-21(2,20(33)22(23,24)25)13-3-5-14(6-4-13)28-19-16(18(27)32)11-30(29-19)17-8-7-15(31)9-12(17)10-26/h3-6,11-12,15,17,20,31,33H,7-9H2,1-2H3,(H2,27,32)(H,28,29)/t12-,15+,17+,20?/m1/s1.
What are the key properties of 1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide?
1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide has a molecular weight of 465.48 g/mol, XLogP of 3.15, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 89470823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).