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

C20H22F3N5O3 — CID 89470908

IUPAC1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide
SMILESC[C@@](O)(c1ccc(Nc2nn([C@H]3CC[C@@H](O)C[C@@H]3C#N)cc2C(N)=O)cc1)C(F)(F)F
InChIInChI=1S/C20H22F3N5O3/c1-19(31,20(21,22)23)12-2-4-13(5-3-12)26-18-15(17(25)30)10-28(27-18)16-7-6-14(29)8-11(16)9-24/h2-5,10-11,14,16,29,31H,6-8H2,1H3,(H2,25,30)(H,26,27)/t11-,14-,16+,19-/m1/s1
InChIKeyBHXKIHBIRMIJQZ-MKQDBYMYSA-N
MW437.42 g/mol
LogP2.72
Rot. Bonds5

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

1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide (PubChem CID 89470908) has the molecular formula C20H22F3N5O3 and a molecular weight of 437.42 g/mol. Its IUPAC name is 1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide
PubChem CID89470908
Molecular FormulaC20H22F3N5O3
Molecular Weight437.42 g/mol
Exact Mass437.17
IUPAC Name1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide
SMILESC[C@@](O)(c1ccc(Nc2nn([C@H]3CC[C@@H](O)C[C@@H]3C#N)cc2C(N)=O)cc1)C(F)(F)F
InChIInChI=1S/C20H22F3N5O3/c1-19(31,20(21,22)23)12-2-4-13(5-3-12)26-18-15(17(25)30)10-28(27-18)16-7-6-14(29)8-11(16)9-24/h2-5,10-11,14,16,29,31H,6-8H2,1H3,(H2,25,30)(H,26,27)/t11-,14-,16+,19-/m1/s1
InChIKeyBHXKIHBIRMIJQZ-MKQDBYMYSA-N
XLogP2.72
TPSA137.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-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-hydroxycyclohexyl]-3-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide (CID 89470908) is 1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide is C[C@@](O)(c1ccc(Nc2nn([C@H]3CC[C@@H](O)C[C@@H]3C#N)cc2C(N)=O)cc1)C(F)(F)F.
What is the InChIKey of 1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide?
The InChIKey is BHXKIHBIRMIJQZ-MKQDBYMYSA-N. The full InChI is InChI=1S/C20H22F3N5O3/c1-19(31,20(21,22)23)12-2-4-13(5-3-12)26-18-15(17(25)30)10-28(27-18)16-7-6-14(29)8-11(16)9-24/h2-5,10-11,14,16,29,31H,6-8H2,1H3,(H2,25,30)(H,26,27)/t11-,14-,16+,19-/m1/s1.
What are the key properties of 1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide?
1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide has a molecular weight of 437.42 g/mol, XLogP of 2.72, 5 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-hydroxycyclohexyl]-3-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 89470908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).