1-[(1S,2S,4S)-4-hydroxy-2-(methyliminomethyl)cyclohexyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide

C18H21F3N6O2 — CID 130284373

IUPAC1-[(1S,2S,4S)-4-hydroxy-2-(methyliminomethyl)cyclohexyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide
SMILESC/N=C/[C@H]1C[C@@H](O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)nc2)n1
InChIInChI=1S/C18H21F3N6O2/c1-23-7-10-6-12(28)3-4-14(10)27-9-13(16(22)29)17(26-27)25-11-2-5-15(24-8-11)18(19,20)21/h2,5,7-10,12,14,28H,3-4,6H2,1H3,(H2,22,29)(H,25,26)/b23-7+/t10-,12+,14+/m1/s1
InChIKeyPKEARHWENWAOCX-VSWKPCESSA-N
MW410.40 g/mol
LogP2.54
Rot. Bonds5

About 1-[(1S,2S,4S)-4-hydroxy-2-(methyliminomethyl)cyclohexyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide

1-[(1S,2S,4S)-4-hydroxy-2-(methyliminomethyl)cyclohexyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide (PubChem CID 130284373) has the molecular formula C18H21F3N6O2 and a molecular weight of 410.40 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-4-hydroxy-2-(methyliminomethyl)cyclohexyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S,4S)-4-hydroxy-2-(methyliminomethyl)cyclohexyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide
PubChem CID130284373
Molecular FormulaC18H21F3N6O2
Molecular Weight410.40 g/mol
Exact Mass410.17
IUPAC Name1-[(1S,2S,4S)-4-hydroxy-2-(methyliminomethyl)cyclohexyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide
SMILESC/N=C/[C@H]1C[C@@H](O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)nc2)n1
InChIInChI=1S/C18H21F3N6O2/c1-23-7-10-6-12(28)3-4-14(10)27-9-13(16(22)29)17(26-27)25-11-2-5-15(24-8-11)18(19,20)21/h2,5,7-10,12,14,28H,3-4,6H2,1H3,(H2,22,29)(H,25,26)/b23-7+/t10-,12+,14+/m1/s1
InChIKeyPKEARHWENWAOCX-VSWKPCESSA-N
XLogP2.54
TPSA118.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(dimethylamino)-2-(methyliminomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 123500417
1-[(1S,2S)-2-methylcyclohexyl]-3-[[6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-pyridinyl]amino]pyrazole-4-carboxamide
CID 130284629
1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89471414
1-[(1S,4R)-2-cyano-4-hydroxycyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130284723
1-(2-cyano-4-hydroxycyclohexyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide
CID 90355487
3-(4-fluoroanilino)-1-[(1S,4R)-4-hydroxy-2-methyliminocyclohexyl]pyrazole-4-carboxamide
CID 130285610
1-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90367180
1-[(1R,2R,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[[6-(difluoromethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide
CID 90367258
1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(2-methoxypropan-2-yl)anilino]pyrazole-4-carboxamide
CID 89471044
1-[(1S)-2-cyano-4-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130286232
1-[(2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90367239
1-[(3R,4S)-4-methanimidoyloxan-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide
CID 129199494

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-4-hydroxy-2-(methyliminomethyl)cyclohexyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2S,4S)-4-hydroxy-2-(methyliminomethyl)cyclohexyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide (CID 130284373) is 1-[(1S,2S,4S)-4-hydroxy-2-(methyliminomethyl)cyclohexyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S,4S)-4-hydroxy-2-(methyliminomethyl)cyclohexyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2S,4S)-4-hydroxy-2-(methyliminomethyl)cyclohexyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide is C/N=C/[C@H]1C[C@@H](O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)nc2)n1.
What is the InChIKey of 1-[(1S,2S,4S)-4-hydroxy-2-(methyliminomethyl)cyclohexyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide?
The InChIKey is PKEARHWENWAOCX-VSWKPCESSA-N. The full InChI is InChI=1S/C18H21F3N6O2/c1-23-7-10-6-12(28)3-4-14(10)27-9-13(16(22)29)17(26-27)25-11-2-5-15(24-8-11)18(19,20)21/h2,5,7-10,12,14,28H,3-4,6H2,1H3,(H2,22,29)(H,25,26)/b23-7+/t10-,12+,14+/m1/s1.
What are the key properties of 1-[(1S,2S,4S)-4-hydroxy-2-(methyliminomethyl)cyclohexyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide?
1-[(1S,2S,4S)-4-hydroxy-2-(methyliminomethyl)cyclohexyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide has a molecular weight of 410.40 g/mol, XLogP of 2.54, 5 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-hydroxy-2-(methyliminomethyl)cyclohexyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide is sourced from PubChem (CID 130284373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).