1-[(1S,2S,4S)-4-(2-azaspiro[3.3]heptan-2-yl)-2-cyanocyclohexyl]-3-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide

C25H29F3N6O2 — CID 89470786

IUPAC1-[(1S,2S,4S)-4-(2-azaspiro[3.3]heptan-2-yl)-2-cyanocyclohexyl]-3-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide
SMILESN#C[C@H]1C[C@@H](N2CC3(CCC3)C2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc([C@@H](O)C(F)(F)F)cc2)n1
InChIInChI=1S/C25H29F3N6O2/c26-25(27,28)21(35)15-2-4-17(5-3-15)31-23-19(22(30)36)12-34(32-23)20-7-6-18(10-16(20)11-29)33-13-24(14-33)8-1-9-24/h2-5,12,16,18,20-21,35H,1,6-10,13-14H2,(H2,30,36)(H,31,32)/t16-,18+,20+,21-/m1/s1
InChIKeyDTDRXQSNAPUYPB-GKBFQHABSA-N
MW502.54 g/mol
LogP4.04
Rot. Bonds6

About 1-[(1S,2S,4S)-4-(2-azaspiro[3.3]heptan-2-yl)-2-cyanocyclohexyl]-3-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide

1-[(1S,2S,4S)-4-(2-azaspiro[3.3]heptan-2-yl)-2-cyanocyclohexyl]-3-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide (PubChem CID 89470786) has the molecular formula C25H29F3N6O2 and a molecular weight of 502.54 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-4-(2-azaspiro[3.3]heptan-2-yl)-2-cyanocyclohexyl]-3-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S,4S)-4-(2-azaspiro[3.3]heptan-2-yl)-2-cyanocyclohexyl]-3-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide
PubChem CID89470786
Molecular FormulaC25H29F3N6O2
Molecular Weight502.54 g/mol
Exact Mass502.23
IUPAC Name1-[(1S,2S,4S)-4-(2-azaspiro[3.3]heptan-2-yl)-2-cyanocyclohexyl]-3-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide
SMILESN#C[C@H]1C[C@@H](N2CC3(CCC3)C2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc([C@@H](O)C(F)(F)F)cc2)n1
InChIInChI=1S/C25H29F3N6O2/c26-25(27,28)21(35)15-2-4-17(5-3-15)31-23-19(22(30)36)12-34(32-23)20-7-6-18(10-16(20)11-29)33-13-24(14-33)8-1-9-24/h2-5,12,16,18,20-21,35H,1,6-10,13-14H2,(H2,30,36)(H,31,32)/t16-,18+,20+,21-/m1/s1
InChIKeyDTDRXQSNAPUYPB-GKBFQHABSA-N
XLogP4.04
TPSA120.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-4-(2-azaspiro[3.3]heptan-2-yl)-2-cyanocyclohexyl]-3-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2S,4S)-4-(2-azaspiro[3.3]heptan-2-yl)-2-cyanocyclohexyl]-3-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide (CID 89470786) is 1-[(1S,2S,4S)-4-(2-azaspiro[3.3]heptan-2-yl)-2-cyanocyclohexyl]-3-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S,4S)-4-(2-azaspiro[3.3]heptan-2-yl)-2-cyanocyclohexyl]-3-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2S,4S)-4-(2-azaspiro[3.3]heptan-2-yl)-2-cyanocyclohexyl]-3-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide is N#C[C@H]1C[C@@H](N2CC3(CCC3)C2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc([C@@H](O)C(F)(F)F)cc2)n1.
What is the InChIKey of 1-[(1S,2S,4S)-4-(2-azaspiro[3.3]heptan-2-yl)-2-cyanocyclohexyl]-3-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide?
The InChIKey is DTDRXQSNAPUYPB-GKBFQHABSA-N. The full InChI is InChI=1S/C25H29F3N6O2/c26-25(27,28)21(35)15-2-4-17(5-3-15)31-23-19(22(30)36)12-34(32-23)20-7-6-18(10-16(20)11-29)33-13-24(14-33)8-1-9-24/h2-5,12,16,18,20-21,35H,1,6-10,13-14H2,(H2,30,36)(H,31,32)/t16-,18+,20+,21-/m1/s1.
What are the key properties of 1-[(1S,2S,4S)-4-(2-azaspiro[3.3]heptan-2-yl)-2-cyanocyclohexyl]-3-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide?
1-[(1S,2S,4S)-4-(2-azaspiro[3.3]heptan-2-yl)-2-cyanocyclohexyl]-3-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide has a molecular weight of 502.54 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S)-4-(2-azaspiro[3.3]heptan-2-yl)-2-cyanocyclohexyl]-3-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 89470786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).