1-[(1S,2S,4S)-2-amino-4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide

C22H26F6N6O — CID 130286077

IUPAC1-[(1S,2S,4S)-2-amino-4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
SMILESNC(=O)c1cn([C@H]2CC[C@H](N[C@H](C3CC3)C(F)(F)F)C[C@@H]2N)nc1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H26F6N6O/c23-21(24,25)12-3-5-13(6-4-12)32-20-15(19(30)35)10-34(33-20)17-8-7-14(9-16(17)29)31-18(11-1-2-11)22(26,27)28/h3-6,10-11,14,16-18,31H,1-2,7-9,29H2,(H2,30,35)(H,32,33)/t14-,16-,17-,18+/m0/s1
InChIKeyQNQHXYMUJGFBKW-LEUOFYLZSA-N
MW504.48 g/mol
LogP4.10
Rot. Bonds7

About 1-[(1S,2S,4S)-2-amino-4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide

1-[(1S,2S,4S)-2-amino-4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide (PubChem CID 130286077) has the molecular formula C22H26F6N6O and a molecular weight of 504.48 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-2-amino-4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S,4S)-2-amino-4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
PubChem CID130286077
Molecular FormulaC22H26F6N6O
Molecular Weight504.48 g/mol
Exact Mass504.21
IUPAC Name1-[(1S,2S,4S)-2-amino-4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
SMILESNC(=O)c1cn([C@H]2CC[C@H](N[C@H](C3CC3)C(F)(F)F)C[C@@H]2N)nc1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H26F6N6O/c23-21(24,25)12-3-5-13(6-4-12)32-20-15(19(30)35)10-34(33-20)17-8-7-14(9-16(17)29)31-18(11-1-2-11)22(26,27)28/h3-6,10-11,14,16-18,31H,1-2,7-9,29H2,(H2,30,35)(H,32,33)/t14-,16-,17-,18+/m0/s1
InChIKeyQNQHXYMUJGFBKW-LEUOFYLZSA-N
XLogP4.10
TPSA110.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.48
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[(1S,2S,4S)-2-amino-4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide with MolForge

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Related Compounds

1-[2-cyano-4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 89464083
1-[(1S,2S,4R)-2-amino-4-(methanesulfonamido)cyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide
CID 163527762
1-[4-[(2,6-difluorophenyl)methylamino]-2-[(methylideneamino)methyl]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 123351196
1-[(1S,2R,4S)-2-(aminomethyl)-4-(3-methylazetidin-1-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 130285943
1-[(1S,2S,4R)-4-[cyclopropylmethyl(methyl)amino]-2-methylcyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 130285438
1-[2-cyano-4-(3-fluoroazetidin-1-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 71536655
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-[4-(2-azaspiro[3.3]heptan-2-yl)-2-cyanocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 89464325
1-[(1S,2S,4R)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide
CID 89471505
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)-2-cyano-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 90367286

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-2-amino-4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2S,4S)-2-amino-4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide (CID 130286077) is 1-[(1S,2S,4S)-2-amino-4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S,4S)-2-amino-4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2S,4S)-2-amino-4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide is NC(=O)c1cn([C@H]2CC[C@H](N[C@H](C3CC3)C(F)(F)F)C[C@@H]2N)nc1Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(1S,2S,4S)-2-amino-4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide?
The InChIKey is QNQHXYMUJGFBKW-LEUOFYLZSA-N. The full InChI is InChI=1S/C22H26F6N6O/c23-21(24,25)12-3-5-13(6-4-12)32-20-15(19(30)35)10-34(33-20)17-8-7-14(9-16(17)29)31-18(11-1-2-11)22(26,27)28/h3-6,10-11,14,16-18,31H,1-2,7-9,29H2,(H2,30,35)(H,32,33)/t14-,16-,17-,18+/m0/s1.
What are the key properties of 1-[(1S,2S,4S)-2-amino-4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide?
1-[(1S,2S,4S)-2-amino-4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide has a molecular weight of 504.48 g/mol, XLogP of 4.10, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S)-2-amino-4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 130286077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).