1-[(1S)-4-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-2-iminocyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide

C22H26F4N6O3S — CID 89471278

IUPAC1-[(1S)-4-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-2-iminocyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
SMILES[H]/N=C1\CC(N2CCC[C@@H]2CF)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1
InChIInChI=1S/C22H26F4N6O3S/c23-11-15-2-1-9-31(15)14-5-8-19(18(27)10-14)32-12-17(20(28)33)21(30-32)29-13-3-6-16(7-4-13)36(34,35)22(24,25)26/h3-4,6-7,12,14-15,19,27H,1-2,5,8-11H2,(H2,28,33)(H,29,30)/b27-18+/t14?,15-,19+/m1/s1
InChIKeyXQSRKBHIGGAJOU-FESBAWGBSA-N
MW530.55 g/mol
LogP3.57
Rot. Bonds7

About 1-[(1S)-4-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-2-iminocyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide

1-[(1S)-4-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-2-iminocyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide (PubChem CID 89471278) has the molecular formula C22H26F4N6O3S and a molecular weight of 530.55 g/mol. Its IUPAC name is 1-[(1S)-4-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-2-iminocyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S)-4-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-2-iminocyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
PubChem CID89471278
Molecular FormulaC22H26F4N6O3S
Molecular Weight530.55 g/mol
Exact Mass530.17
IUPAC Name1-[(1S)-4-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-2-iminocyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
SMILES[H]/N=C1\CC(N2CCC[C@@H]2CF)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1
InChIInChI=1S/C22H26F4N6O3S/c23-11-15-2-1-9-31(15)14-5-8-19(18(27)10-14)32-12-17(20(28)33)21(30-32)29-13-3-6-16(7-4-13)36(34,35)22(24,25)26/h3-4,6-7,12,14-15,19,27H,1-2,5,8-11H2,(H2,28,33)(H,29,30)/b27-18+/t14?,15-,19+/m1/s1
InChIKeyXQSRKBHIGGAJOU-FESBAWGBSA-N
XLogP3.57
TPSA134.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,4S)-4-(3-hydroxy-3-methylazetidin-1-yl)-2-iminocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 130284728
1-[2-(2H-azirin-3-yl)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 123839516
1-[(3S)-4-methylidene-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 129199441
1-[(3S)-4-cyano-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90350625
1-(4-cyano-1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90343522
1-cyclohexyl-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrazole-4-carboxamide
CID 130284308
1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89471414
1-[(1S,2S)-2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89470920
1-cyclohexyl-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide
CID 130284606
1-[2-cyano-4-(2-hydroxyethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89463382
1-[(2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90367239
2-[4-[[1-[4-(azetidin-1-yl)cyclohexyl]-4-carbamoylpyrazol-3-yl]amino]phenyl]-2-methylpropanoic acid
CID 130285942

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-4-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-2-iminocyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S)-4-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-2-iminocyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide (CID 89471278) is 1-[(1S)-4-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-2-iminocyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S)-4-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-2-iminocyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S)-4-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-2-iminocyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide is [H]/N=C1\CC(N2CCC[C@@H]2CF)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1.
What is the InChIKey of 1-[(1S)-4-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-2-iminocyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The InChIKey is XQSRKBHIGGAJOU-FESBAWGBSA-N. The full InChI is InChI=1S/C22H26F4N6O3S/c23-11-15-2-1-9-31(15)14-5-8-19(18(27)10-14)32-12-17(20(28)33)21(30-32)29-13-3-6-16(7-4-13)36(34,35)22(24,25)26/h3-4,6-7,12,14-15,19,27H,1-2,5,8-11H2,(H2,28,33)(H,29,30)/b27-18+/t14?,15-,19+/m1/s1.
What are the key properties of 1-[(1S)-4-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-2-iminocyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
1-[(1S)-4-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-2-iminocyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide has a molecular weight of 530.55 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-4-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-2-iminocyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 89471278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).