N-[(1R,2R)-2-[[2-[(11-methylsulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]acetamide

C24H29F3N6O3S — CID 142709370

IUPACN-[(1R,2R)-2-[[2-[(11-methylsulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]acetamide
SMILESCC(=O)N[C@@H]1CCCC[C@H]1Nc1nc(Nc2ccc3c(c2)C2CCC3N2S(C)(=O)=O)ncc1C(F)(F)F
InChIInChI=1S/C24H29F3N6O3S/c1-13(34)29-18-5-3-4-6-19(18)31-22-17(24(25,26)27)12-28-23(32-22)30-14-7-8-15-16(11-14)21-10-9-20(15)33(21)37(2,35)36/h7-8,11-12,18-21H,3-6,9-10H2,1-2H3,(H,29,34)(H2,28,30,31,32)/t18-,19-,20?,21?/m1/s1
InChIKeyRRXDJANUHMCFIJ-HJLBWTBNSA-N
MW538.60 g/mol
LogP4.25
Rot. Bonds6

About N-[(1R,2R)-2-[[2-[(11-methylsulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]acetamide

N-[(1R,2R)-2-[[2-[(11-methylsulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]acetamide (PubChem CID 142709370) has the molecular formula C24H29F3N6O3S and a molecular weight of 538.60 g/mol. Its IUPAC name is N-[(1R,2R)-2-[[2-[(11-methylsulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-[[2-[(11-methylsulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]acetamide
PubChem CID142709370
Molecular FormulaC24H29F3N6O3S
Molecular Weight538.60 g/mol
Exact Mass538.20
IUPAC NameN-[(1R,2R)-2-[[2-[(11-methylsulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]acetamide
SMILESCC(=O)N[C@@H]1CCCC[C@H]1Nc1nc(Nc2ccc3c(c2)C2CCC3N2S(C)(=O)=O)ncc1C(F)(F)F
InChIInChI=1S/C24H29F3N6O3S/c1-13(34)29-18-5-3-4-6-19(18)31-22-17(24(25,26)27)12-28-23(32-22)30-14-7-8-15-16(11-14)21-10-9-20(15)33(21)37(2,35)36/h7-8,11-12,18-21H,3-6,9-10H2,1-2H3,(H,29,34)(H2,28,30,31,32)/t18-,19-,20?,21?/m1/s1
InChIKeyRRXDJANUHMCFIJ-HJLBWTBNSA-N
XLogP4.25
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(1R,2R)-2-[[2-[(11-methylsulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]acetamide with MolForge

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Related Compounds

N-[(1S,2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]acetamide
CID 58809834
N-[2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]acetamide
CID 68850562
N-[2-[(1R,8S)-4-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]-2-oxoethyl]acetamide
CID 51346455
1-[(1S,8R)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]-2-methoxyethanone
CID 24965667
(1R,8S)-4-[[4-(propylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid
CID 142779628
1-[4-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone
CID 24965668
2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 21080467
[2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]carbamic acid
CID 69494444
4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 77494982
1-[3-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 67218138
(1R,8S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid
CID 142779638
methane;2-methyl-N-[(1S,2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]propanamide
CID 159245738

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[[2-[(11-methylsulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]acetamide?
The IUPAC name of N-[(1R,2R)-2-[[2-[(11-methylsulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]acetamide (CID 142709370) is N-[(1R,2R)-2-[[2-[(11-methylsulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]acetamide.
What is the SMILES notation for N-[(1R,2R)-2-[[2-[(11-methylsulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]acetamide?
The canonical SMILES for N-[(1R,2R)-2-[[2-[(11-methylsulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]acetamide is CC(=O)N[C@@H]1CCCC[C@H]1Nc1nc(Nc2ccc3c(c2)C2CCC3N2S(C)(=O)=O)ncc1C(F)(F)F.
What is the InChIKey of N-[(1R,2R)-2-[[2-[(11-methylsulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]acetamide?
The InChIKey is RRXDJANUHMCFIJ-HJLBWTBNSA-N. The full InChI is InChI=1S/C24H29F3N6O3S/c1-13(34)29-18-5-3-4-6-19(18)31-22-17(24(25,26)27)12-28-23(32-22)30-14-7-8-15-16(11-14)21-10-9-20(15)33(21)37(2,35)36/h7-8,11-12,18-21H,3-6,9-10H2,1-2H3,(H,29,34)(H2,28,30,31,32)/t18-,19-,20?,21?/m1/s1.
What are the key properties of N-[(1R,2R)-2-[[2-[(11-methylsulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]acetamide?
N-[(1R,2R)-2-[[2-[(11-methylsulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]acetamide has a molecular weight of 538.60 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-[[2-[(11-methylsulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 142709370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).