1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide

C23H27F3N6O2 — CID 71506866

IUPAC1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide
SMILESC[C@@](O)(c1ccc(Nc2nn(C3CCC(N4CCC4)CC3C#N)cc2C(N)=O)cc1)C(F)(F)F
InChIInChI=1S/C23H27F3N6O2/c1-22(34,23(24,25)26)15-3-5-16(6-4-15)29-21-18(20(28)33)13-32(30-21)19-8-7-17(11-14(19)12-27)31-9-2-10-31/h3-6,13-14,17,19,34H,2,7-11H2,1H3,(H2,28,33)(H,29,30)/t14?,17?,19?,22-/m1/s1
InChIKeyULCJJWMOPWEMQM-YMMVZBOASA-N
MW476.50 g/mol
LogP3.43
Rot. Bonds6

About 1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide

1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide (PubChem CID 71506866) has the molecular formula C23H27F3N6O2 and a molecular weight of 476.50 g/mol. Its IUPAC name is 1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide
PubChem CID71506866
Molecular FormulaC23H27F3N6O2
Molecular Weight476.50 g/mol
Exact Mass476.21
IUPAC Name1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide
SMILESC[C@@](O)(c1ccc(Nc2nn(C3CCC(N4CCC4)CC3C#N)cc2C(N)=O)cc1)C(F)(F)F
InChIInChI=1S/C23H27F3N6O2/c1-22(34,23(24,25)26)15-3-5-16(6-4-15)29-21-18(20(28)33)13-32(30-21)19-8-7-17(11-14(19)12-27)31-9-2-10-31/h3-6,13-14,17,19,34H,2,7-11H2,1H3,(H2,28,33)(H,29,30)/t14?,17?,19?,22-/m1/s1
InChIKeyULCJJWMOPWEMQM-YMMVZBOASA-N
XLogP3.43
TPSA120.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrazole-4-carboxamide
CID 78090774
2-[4-[[1-[(1S,2S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]-4-carbamoylpyrazol-3-yl]amino]phenyl]-2-methylpropanoic acid
CID 89471153
1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 90355345
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-(3-fluoroazetidin-1-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 71536655
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
1-[4-(2-azaspiro[3.3]heptan-2-yl)-2-cyanocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 89464325
1-[(1S,2S,4R)-4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[[6-(difluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide
CID 89471508
1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(2-methoxypropan-2-yl)anilino]pyrazole-4-carboxamide
CID 89471044
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-[(1R,2R,4S)-2-cyano-4-[methyl(oxetan-3-yl)amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 89470940
1-[(1S,2S,4R)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide
CID 89471505

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide (CID 71506866) is 1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide is C[C@@](O)(c1ccc(Nc2nn(C3CCC(N4CCC4)CC3C#N)cc2C(N)=O)cc1)C(F)(F)F.
What is the InChIKey of 1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide?
The InChIKey is ULCJJWMOPWEMQM-YMMVZBOASA-N. The full InChI is InChI=1S/C23H27F3N6O2/c1-22(34,23(24,25)26)15-3-5-16(6-4-15)29-21-18(20(28)33)13-32(30-21)19-8-7-17(11-14(19)12-27)31-9-2-10-31/h3-6,13-14,17,19,34H,2,7-11H2,1H3,(H2,28,33)(H,29,30)/t14?,17?,19?,22-/m1/s1.
What are the key properties of 1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide?
1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide has a molecular weight of 476.50 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 71506866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).