1-[(1S,2S,4R)-2-cyano-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide

C23H25F3N6O2 — CID 90367286

IUPAC1-[(1S,2S,4R)-2-cyano-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
SMILESN#C[C@H]1C[C@H](N2CC3(COC3)C2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C23H25F3N6O2/c24-23(25,26)15-1-3-16(4-2-15)29-21-18(20(28)33)9-32(30-21)19-6-5-17(7-14(19)8-27)31-10-22(11-31)12-34-13-22/h1-4,9,14,17,19H,5-7,10-13H2,(H2,28,33)(H,29,30)/t14-,17-,19+/m1/s1
InChIKeyNAKJZHJLVKNWTB-BJZITVGISA-N
MW474.49 g/mol
LogP3.31
Rot. Bonds5

About 1-[(1S,2S,4R)-2-cyano-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide

1-[(1S,2S,4R)-2-cyano-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide (PubChem CID 90367286) has the molecular formula C23H25F3N6O2 and a molecular weight of 474.49 g/mol. Its IUPAC name is 1-[(1S,2S,4R)-2-cyano-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S,4R)-2-cyano-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
PubChem CID90367286
Molecular FormulaC23H25F3N6O2
Molecular Weight474.49 g/mol
Exact Mass474.20
IUPAC Name1-[(1S,2S,4R)-2-cyano-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
SMILESN#C[C@H]1C[C@H](N2CC3(COC3)C2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C23H25F3N6O2/c24-23(25,26)15-1-3-16(4-2-15)29-21-18(20(28)33)9-32(30-21)19-6-5-17(7-14(19)8-27)31-10-22(11-31)12-34-13-22/h1-4,9,14,17,19H,5-7,10-13H2,(H2,28,33)(H,29,30)/t14-,17-,19+/m1/s1
InChIKeyNAKJZHJLVKNWTB-BJZITVGISA-N
XLogP3.31
TPSA109.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(1S,2S,4R)-2-cyano-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide with MolForge

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Related Compounds

1-[4-(2-azaspiro[3.3]heptan-2-yl)-2-cyanocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 89464325
1-[2-cyano-4-(3-fluoroazetidin-1-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 71536655
1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrazole-4-carboxamide
CID 78090774
1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide
CID 71506866
1-[(1R,2R,4S)-2-cyano-4-[methyl(oxetan-3-yl)amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 89470940
1-[(2S,4S)-2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]-3-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide
CID 144556304
1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 90355345
2-[4-[[1-[(1S,2S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]-4-carbamoylpyrazol-3-yl]amino]phenyl]-2-methylpropanoic acid
CID 89471153
1-[(3R,4R)-3-cyano-1,1-dioxothian-4-yl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 90343674
1-[(3R)-3-cyano-1,1-dioxothian-4-yl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 90348943
1-(2-cyano-4-piperidin-1-ylcyclohexyl)-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrazole-4-carboxamide
CID 123217727
1-[2-cyano-4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 89464083

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4R)-2-cyano-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2S,4R)-2-cyano-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide (CID 90367286) is 1-[(1S,2S,4R)-2-cyano-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S,4R)-2-cyano-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2S,4R)-2-cyano-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide is N#C[C@H]1C[C@H](N2CC3(COC3)C2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 1-[(1S,2S,4R)-2-cyano-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide?
The InChIKey is NAKJZHJLVKNWTB-BJZITVGISA-N. The full InChI is InChI=1S/C23H25F3N6O2/c24-23(25,26)15-1-3-16(4-2-15)29-21-18(20(28)33)9-32(30-21)19-6-5-17(7-14(19)8-27)31-10-22(11-31)12-34-13-22/h1-4,9,14,17,19H,5-7,10-13H2,(H2,28,33)(H,29,30)/t14-,17-,19+/m1/s1.
What are the key properties of 1-[(1S,2S,4R)-2-cyano-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide?
1-[(1S,2S,4R)-2-cyano-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide has a molecular weight of 474.49 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4R)-2-cyano-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 90367286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).