1-[(1S,2S,4R)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide

C23H29F3N6O2 — CID 89471505

IUPAC1-[(1S,2S,4R)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide
SMILESCC(C)(C)N[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc([C@H](O)C(F)(F)F)cc3)n2)[C@@H](C#N)C1
InChIInChI=1S/C23H29F3N6O2/c1-22(2,3)30-16-8-9-18(14(10-16)11-27)32-12-17(20(28)34)21(31-32)29-15-6-4-13(5-7-15)19(33)23(24,25)26/h4-7,12,14,16,18-19,30,33H,8-10H2,1-3H3,(H2,28,34)(H,29,31)/t14-,16-,18+,19+/m1/s1
InChIKeyXAAGGNGZXUXQOD-JZGRTCEGSA-N
MW478.52 g/mol
LogP3.94
Rot. Bonds6

About 1-[(1S,2S,4R)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide

1-[(1S,2S,4R)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide (PubChem CID 89471505) has the molecular formula C23H29F3N6O2 and a molecular weight of 478.52 g/mol. Its IUPAC name is 1-[(1S,2S,4R)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S,4R)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide
PubChem CID89471505
Molecular FormulaC23H29F3N6O2
Molecular Weight478.52 g/mol
Exact Mass478.23
IUPAC Name1-[(1S,2S,4R)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide
SMILESCC(C)(C)N[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc([C@H](O)C(F)(F)F)cc3)n2)[C@@H](C#N)C1
InChIInChI=1S/C23H29F3N6O2/c1-22(2,3)30-16-8-9-18(14(10-16)11-27)32-12-17(20(28)34)21(31-32)29-15-6-4-13(5-7-15)19(33)23(24,25)26/h4-7,12,14,16,18-19,30,33H,8-10H2,1-3H3,(H2,28,34)(H,29,31)/t14-,16-,18+,19+/m1/s1
InChIKeyXAAGGNGZXUXQOD-JZGRTCEGSA-N
XLogP3.94
TPSA128.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

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-(2-cyano-4-piperidin-1-ylcyclohexyl)-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrazole-4-carboxamide
CID 123217727
1-[(1S,2S,4S)-2-cyano-4-(methylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89471480
1-[2-cyano-4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 89464083
3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide
CID 89471121
1-[(1S,2S)-2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89470920
3-(4-chloroanilino)-1-[2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrazole-4-carboxamide
CID 89464705
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-[(1S)-2-cyano-4-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130286232
1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(2-methoxypropan-2-yl)anilino]pyrazole-4-carboxamide
CID 89471044
1-[2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89464547

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4R)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2S,4R)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide (CID 89471505) is 1-[(1S,2S,4R)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S,4R)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2S,4R)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide is CC(C)(C)N[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc([C@H](O)C(F)(F)F)cc3)n2)[C@@H](C#N)C1.
What is the InChIKey of 1-[(1S,2S,4R)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide?
The InChIKey is XAAGGNGZXUXQOD-JZGRTCEGSA-N. The full InChI is InChI=1S/C23H29F3N6O2/c1-22(2,3)30-16-8-9-18(14(10-16)11-27)32-12-17(20(28)34)21(31-32)29-15-6-4-13(5-7-15)19(33)23(24,25)26/h4-7,12,14,16,18-19,30,33H,8-10H2,1-3H3,(H2,28,34)(H,29,31)/t14-,16-,18+,19+/m1/s1.
What are the key properties of 1-[(1S,2S,4R)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide?
1-[(1S,2S,4R)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide has a molecular weight of 478.52 g/mol, XLogP of 3.94, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4R)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 89471505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).