1-[1-(cyanomethyl)-4-[(4-hydroxyphenyl)methyl]cyclohexyl]-3-[4-(difluoromethylsulfinyl)anilino]pyrazole-4-carboxamide;hydrate

C26H29F2N5O4S — CID 157346569

IUPAC1-[1-(cyanomethyl)-4-[(4-hydroxyphenyl)methyl]cyclohexyl]-3-[4-(difluoromethylsulfinyl)anilino]pyrazole-4-carboxamide;hydrate
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(S(=O)C(F)F)cc3)n2)CCC(Cc2ccc(O)cc2)CC1.O
InChIInChI=1S/C26H27F2N5O3S.H2O/c27-25(28)37(36)21-7-3-19(4-8-21)31-24-22(23(30)35)16-33(32-24)26(13-14-29)11-9-18(10-12-26)15-17-1-5-20(34)6-2-17;/h1-8,16,18,25,34H,9-13,15H2,(H2,30,35)(H,31,32);1H2
InChIKeyKJPQRUVTMFRITM-UHFFFAOYSA-N
MW545.61 g/mol
LogP3.98
Rot. Bonds9

About 1-[1-(cyanomethyl)-4-[(4-hydroxyphenyl)methyl]cyclohexyl]-3-[4-(difluoromethylsulfinyl)anilino]pyrazole-4-carboxamide;hydrate

1-[1-(cyanomethyl)-4-[(4-hydroxyphenyl)methyl]cyclohexyl]-3-[4-(difluoromethylsulfinyl)anilino]pyrazole-4-carboxamide;hydrate (PubChem CID 157346569) has the molecular formula C26H29F2N5O4S and a molecular weight of 545.61 g/mol. Its IUPAC name is 1-[1-(cyanomethyl)-4-[(4-hydroxyphenyl)methyl]cyclohexyl]-3-[4-(difluoromethylsulfinyl)anilino]pyrazole-4-carboxamide;hydrate.

Molecular Properties

Compound Name1-[1-(cyanomethyl)-4-[(4-hydroxyphenyl)methyl]cyclohexyl]-3-[4-(difluoromethylsulfinyl)anilino]pyrazole-4-carboxamide;hydrate
PubChem CID157346569
Molecular FormulaC26H29F2N5O4S
Molecular Weight545.61 g/mol
Exact Mass545.19
IUPAC Name1-[1-(cyanomethyl)-4-[(4-hydroxyphenyl)methyl]cyclohexyl]-3-[4-(difluoromethylsulfinyl)anilino]pyrazole-4-carboxamide;hydrate
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(S(=O)C(F)F)cc3)n2)CCC(Cc2ccc(O)cc2)CC1.O
InChIInChI=1S/C26H27F2N5O3S.H2O/c27-25(28)37(36)21-7-3-19(4-8-21)31-24-22(23(30)35)16-33(32-24)26(13-14-29)11-9-18(10-12-26)15-17-1-5-20(34)6-2-17;/h1-8,16,18,25,34H,9-13,15H2,(H2,30,35)(H,31,32);1H2
InChIKeyKJPQRUVTMFRITM-UHFFFAOYSA-N
XLogP3.98
TPSA165.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.61
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(cyanomethyl)cyclohexyl]-3-(4-methylsulfinylanilino)pyrazole-4-carboxamide
CID 134407652
1-[1-(cyanomethyl)-4-(cyclohexylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89462330
1-[4-(cyanomethyl)-1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89473423
1-[1-(cyanomethyl)-4-(3-hydroxyazetidin-1-yl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89473471
1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89462539
1-[1-(cyanomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90331671
1-[1-(cyanomethyl)-4-(pyridin-3-ylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90331743
1-[4-(cyanomethyl)-1-pyridin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71535412
3-anilino-1-[4-(cyanomethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 89473524
[4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidin-1-yl] 2,2,2-trifluoroacetate
CID 90331741
1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide
CID 86729413
cyclopentyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473742

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyanomethyl)-4-[(4-hydroxyphenyl)methyl]cyclohexyl]-3-[4-(difluoromethylsulfinyl)anilino]pyrazole-4-carboxamide;hydrate?
The IUPAC name of 1-[1-(cyanomethyl)-4-[(4-hydroxyphenyl)methyl]cyclohexyl]-3-[4-(difluoromethylsulfinyl)anilino]pyrazole-4-carboxamide;hydrate (CID 157346569) is 1-[1-(cyanomethyl)-4-[(4-hydroxyphenyl)methyl]cyclohexyl]-3-[4-(difluoromethylsulfinyl)anilino]pyrazole-4-carboxamide;hydrate.
What is the SMILES notation for 1-[1-(cyanomethyl)-4-[(4-hydroxyphenyl)methyl]cyclohexyl]-3-[4-(difluoromethylsulfinyl)anilino]pyrazole-4-carboxamide;hydrate?
The canonical SMILES for 1-[1-(cyanomethyl)-4-[(4-hydroxyphenyl)methyl]cyclohexyl]-3-[4-(difluoromethylsulfinyl)anilino]pyrazole-4-carboxamide;hydrate is N#CCC1(n2cc(C(N)=O)c(Nc3ccc(S(=O)C(F)F)cc3)n2)CCC(Cc2ccc(O)cc2)CC1.O.
What is the InChIKey of 1-[1-(cyanomethyl)-4-[(4-hydroxyphenyl)methyl]cyclohexyl]-3-[4-(difluoromethylsulfinyl)anilino]pyrazole-4-carboxamide;hydrate?
The InChIKey is KJPQRUVTMFRITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O3S.H2O/c27-25(28)37(36)21-7-3-19(4-8-21)31-24-22(23(30)35)16-33(32-24)26(13-14-29)11-9-18(10-12-26)15-17-1-5-20(34)6-2-17;/h1-8,16,18,25,34H,9-13,15H2,(H2,30,35)(H,31,32);1H2.
What are the key properties of 1-[1-(cyanomethyl)-4-[(4-hydroxyphenyl)methyl]cyclohexyl]-3-[4-(difluoromethylsulfinyl)anilino]pyrazole-4-carboxamide;hydrate?
1-[1-(cyanomethyl)-4-[(4-hydroxyphenyl)methyl]cyclohexyl]-3-[4-(difluoromethylsulfinyl)anilino]pyrazole-4-carboxamide;hydrate has a molecular weight of 545.61 g/mol, XLogP of 3.98, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyanomethyl)-4-[(4-hydroxyphenyl)methyl]cyclohexyl]-3-[4-(difluoromethylsulfinyl)anilino]pyrazole-4-carboxamide;hydrate is sourced from PubChem (CID 157346569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).