1-[(1S,4S)-4-(3-hydroxy-3-methylazetidin-1-yl)-2-iminocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide

C21H25F3N6O2 — CID 130284728

IUPAC1-[(1S,4S)-4-(3-hydroxy-3-methylazetidin-1-yl)-2-iminocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
SMILES[H]/N=C1\C[C@@H](N2CC(C)(O)C2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C21H25F3N6O2/c1-20(32)10-29(11-20)14-6-7-17(16(25)8-14)30-9-15(18(26)31)19(28-30)27-13-4-2-12(3-5-13)21(22,23)24/h2-5,9,14,17,25,32H,6-8,10-11H2,1H3,(H2,26,31)(H,27,28)/b25-16+/t14-,17-/m0/s1
InChIKeyRTGUTPXQSVTHNH-FRCINEKYSA-N
MW450.47 g/mol
LogP2.92
Rot. Bonds5

About 1-[(1S,4S)-4-(3-hydroxy-3-methylazetidin-1-yl)-2-iminocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide

1-[(1S,4S)-4-(3-hydroxy-3-methylazetidin-1-yl)-2-iminocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide (PubChem CID 130284728) has the molecular formula C21H25F3N6O2 and a molecular weight of 450.47 g/mol. Its IUPAC name is 1-[(1S,4S)-4-(3-hydroxy-3-methylazetidin-1-yl)-2-iminocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,4S)-4-(3-hydroxy-3-methylazetidin-1-yl)-2-iminocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
PubChem CID130284728
Molecular FormulaC21H25F3N6O2
Molecular Weight450.47 g/mol
Exact Mass450.20
IUPAC Name1-[(1S,4S)-4-(3-hydroxy-3-methylazetidin-1-yl)-2-iminocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
SMILES[H]/N=C1\C[C@@H](N2CC(C)(O)C2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C21H25F3N6O2/c1-20(32)10-29(11-20)14-6-7-17(16(25)8-14)30-9-15(18(26)31)19(28-30)27-13-4-2-12(3-5-13)21(22,23)24/h2-5,9,14,17,25,32H,6-8,10-11H2,1H3,(H2,26,31)(H,27,28)/b25-16+/t14-,17-/m0/s1
InChIKeyRTGUTPXQSVTHNH-FRCINEKYSA-N
XLogP2.92
TPSA120.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-4-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-2-iminocyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89471278
1-[4-(2-azaspiro[3.3]heptan-2-yl)-2-cyanocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 89464325
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-[(1S,2R,4S)-2-(aminomethyl)-4-(3-methylazetidin-1-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 130285943
2-[4-[[1-[4-(azetidin-1-yl)cyclohexyl]-4-carbamoylpyrazol-3-yl]amino]phenyl]-2-methylpropanoic acid
CID 130285942
1-[2-cyano-4-(3-fluoroazetidin-1-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 71536655
1-[4-[(2,6-difluorophenyl)methylamino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide;formonitrile
CID 144556236
1-[(1S,2S,4R)-4-[cyclopropylmethyl(methyl)amino]-2-methylcyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 130285438
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-cyclohexyl-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide
CID 130284606
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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S)-4-(3-hydroxy-3-methylazetidin-1-yl)-2-iminocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,4S)-4-(3-hydroxy-3-methylazetidin-1-yl)-2-iminocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide (CID 130284728) is 1-[(1S,4S)-4-(3-hydroxy-3-methylazetidin-1-yl)-2-iminocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,4S)-4-(3-hydroxy-3-methylazetidin-1-yl)-2-iminocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,4S)-4-(3-hydroxy-3-methylazetidin-1-yl)-2-iminocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide is [H]/N=C1\C[C@@H](N2CC(C)(O)C2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 1-[(1S,4S)-4-(3-hydroxy-3-methylazetidin-1-yl)-2-iminocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide?
The InChIKey is RTGUTPXQSVTHNH-FRCINEKYSA-N. The full InChI is InChI=1S/C21H25F3N6O2/c1-20(32)10-29(11-20)14-6-7-17(16(25)8-14)30-9-15(18(26)31)19(28-30)27-13-4-2-12(3-5-13)21(22,23)24/h2-5,9,14,17,25,32H,6-8,10-11H2,1H3,(H2,26,31)(H,27,28)/b25-16+/t14-,17-/m0/s1.
What are the key properties of 1-[(1S,4S)-4-(3-hydroxy-3-methylazetidin-1-yl)-2-iminocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide?
1-[(1S,4S)-4-(3-hydroxy-3-methylazetidin-1-yl)-2-iminocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide has a molecular weight of 450.47 g/mol, XLogP of 2.92, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4S)-4-(3-hydroxy-3-methylazetidin-1-yl)-2-iminocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 130284728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).