1-[(1S,2R,4R)-4-(azetidin-1-yl)-2-[(methylideneamino)methyl]cyclohexyl]-3-[4-(2,2,2-trifluoroethyl)anilino]pyrazole-4-carboxamide

C23H29F3N6O — CID 130286467

IUPAC1-[(1S,2R,4R)-4-(azetidin-1-yl)-2-[(methylideneamino)methyl]cyclohexyl]-3-[4-(2,2,2-trifluoroethyl)anilino]pyrazole-4-carboxamide
SMILESC=NC[C@H]1C[C@H](N2CCC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(CC(F)(F)F)cc2)n1
InChIInChI=1S/C23H29F3N6O/c1-28-13-16-11-18(31-9-2-10-31)7-8-20(16)32-14-19(21(27)33)22(30-32)29-17-5-3-15(4-6-17)12-23(24,25)26/h3-6,14,16,18,20H,1-2,7-13H2,(H2,27,33)(H,29,30)/t16-,18-,20+/m1/s1
InChIKeyFLCPQHCJSYUGDB-POAQFYNOSA-N
MW462.52 g/mol
LogP3.95
Rot. Bonds8

About 1-[(1S,2R,4R)-4-(azetidin-1-yl)-2-[(methylideneamino)methyl]cyclohexyl]-3-[4-(2,2,2-trifluoroethyl)anilino]pyrazole-4-carboxamide

1-[(1S,2R,4R)-4-(azetidin-1-yl)-2-[(methylideneamino)methyl]cyclohexyl]-3-[4-(2,2,2-trifluoroethyl)anilino]pyrazole-4-carboxamide (PubChem CID 130286467) has the molecular formula C23H29F3N6O and a molecular weight of 462.52 g/mol. Its IUPAC name is 1-[(1S,2R,4R)-4-(azetidin-1-yl)-2-[(methylideneamino)methyl]cyclohexyl]-3-[4-(2,2,2-trifluoroethyl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2R,4R)-4-(azetidin-1-yl)-2-[(methylideneamino)methyl]cyclohexyl]-3-[4-(2,2,2-trifluoroethyl)anilino]pyrazole-4-carboxamide
PubChem CID130286467
Molecular FormulaC23H29F3N6O
Molecular Weight462.52 g/mol
Exact Mass462.24
IUPAC Name1-[(1S,2R,4R)-4-(azetidin-1-yl)-2-[(methylideneamino)methyl]cyclohexyl]-3-[4-(2,2,2-trifluoroethyl)anilino]pyrazole-4-carboxamide
SMILESC=NC[C@H]1C[C@H](N2CCC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(CC(F)(F)F)cc2)n1
InChIInChI=1S/C23H29F3N6O/c1-28-13-16-11-18(31-9-2-10-31)7-8-20(16)32-14-19(21(27)33)22(30-32)29-17-5-3-15(4-6-17)12-23(24,25)26/h3-6,14,16,18,20H,1-2,7-13H2,(H2,27,33)(H,29,30)/t16-,18-,20+/m1/s1
InChIKeyFLCPQHCJSYUGDB-POAQFYNOSA-N
XLogP3.95
TPSA88.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(2,6-difluorophenyl)methylamino]-2-[(methylideneamino)methyl]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 123351196
1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 90355345
1-[(1S,2R,4S)-2-(aminomethyl)-4-(3-methylazetidin-1-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 130285943
1-[(1S,2R,4R)-2-(cyanomethyl)-4-piperidin-1-ylcyclohexyl]-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide
CID 130284898
1-[4-(azetidin-1-yl)-2-methylcyclohexyl]-3-(4-formylanilino)pyrazole-4-carboxamide
CID 123555588
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-(2-cyano-4-piperidin-1-ylcyclohexyl)-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrazole-4-carboxamide
CID 123217727
2-[4-[[1-[(1S,2S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]-4-carbamoylpyrazol-3-yl]amino]phenyl]-2-methylpropanoic acid
CID 89471153
1-[(1S,2S,4R)-4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[[6-(difluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide
CID 89471508
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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4R)-4-(azetidin-1-yl)-2-[(methylideneamino)methyl]cyclohexyl]-3-[4-(2,2,2-trifluoroethyl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2R,4R)-4-(azetidin-1-yl)-2-[(methylideneamino)methyl]cyclohexyl]-3-[4-(2,2,2-trifluoroethyl)anilino]pyrazole-4-carboxamide (CID 130286467) is 1-[(1S,2R,4R)-4-(azetidin-1-yl)-2-[(methylideneamino)methyl]cyclohexyl]-3-[4-(2,2,2-trifluoroethyl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2R,4R)-4-(azetidin-1-yl)-2-[(methylideneamino)methyl]cyclohexyl]-3-[4-(2,2,2-trifluoroethyl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2R,4R)-4-(azetidin-1-yl)-2-[(methylideneamino)methyl]cyclohexyl]-3-[4-(2,2,2-trifluoroethyl)anilino]pyrazole-4-carboxamide is C=NC[C@H]1C[C@H](N2CCC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(CC(F)(F)F)cc2)n1.
What is the InChIKey of 1-[(1S,2R,4R)-4-(azetidin-1-yl)-2-[(methylideneamino)methyl]cyclohexyl]-3-[4-(2,2,2-trifluoroethyl)anilino]pyrazole-4-carboxamide?
The InChIKey is FLCPQHCJSYUGDB-POAQFYNOSA-N. The full InChI is InChI=1S/C23H29F3N6O/c1-28-13-16-11-18(31-9-2-10-31)7-8-20(16)32-14-19(21(27)33)22(30-32)29-17-5-3-15(4-6-17)12-23(24,25)26/h3-6,14,16,18,20H,1-2,7-13H2,(H2,27,33)(H,29,30)/t16-,18-,20+/m1/s1.
What are the key properties of 1-[(1S,2R,4R)-4-(azetidin-1-yl)-2-[(methylideneamino)methyl]cyclohexyl]-3-[4-(2,2,2-trifluoroethyl)anilino]pyrazole-4-carboxamide?
1-[(1S,2R,4R)-4-(azetidin-1-yl)-2-[(methylideneamino)methyl]cyclohexyl]-3-[4-(2,2,2-trifluoroethyl)anilino]pyrazole-4-carboxamide has a molecular weight of 462.52 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4R)-4-(azetidin-1-yl)-2-[(methylideneamino)methyl]cyclohexyl]-3-[4-(2,2,2-trifluoroethyl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 130286467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).