(1S,8S)-5-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one

C24H22F3N5O3S — CID 166612057

IUPAC(1S,8S)-5-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one
SMILESCS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)[C@@H]3C[C@@H]4CNC3=O)ncc2C(F)(F)F)c1
InChIInChI=1S/C24H22F3N5O3S/c1-36(34,35)16-4-2-3-13(7-16)10-28-21-20(24(25,26)27)12-30-23(32-21)31-15-5-6-17-14-8-19(18(17)9-15)22(33)29-11-14/h2-7,9,12,14,19H,8,10-11H2,1H3,(H,29,33)(H2,28,30,31,32)/t14-,19+/m1/s1
InChIKeyZELFHGIWCIDHCL-KUHUBIRLSA-N
MW517.53 g/mol
LogP3.96
Rot. Bonds6

About (1S,8S)-5-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one

(1S,8S)-5-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one (PubChem CID 166612057) has the molecular formula C24H22F3N5O3S and a molecular weight of 517.53 g/mol. Its IUPAC name is (1S,8S)-5-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one.

Molecular Properties

Compound Name(1S,8S)-5-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one
PubChem CID166612057
Molecular FormulaC24H22F3N5O3S
Molecular Weight517.53 g/mol
Exact Mass517.14
IUPAC Name(1S,8S)-5-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one
SMILESCS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)[C@@H]3C[C@@H]4CNC3=O)ncc2C(F)(F)F)c1
InChIInChI=1S/C24H22F3N5O3S/c1-36(34,35)16-4-2-3-13(7-16)10-28-21-20(24(25,26)27)12-30-23(32-21)31-15-5-6-17-14-8-19(18(17)9-15)22(33)29-11-14/h2-7,9,12,14,19H,8,10-11H2,1H3,(H,29,33)(H2,28,30,31,32)/t14-,19+/m1/s1
InChIKeyZELFHGIWCIDHCL-KUHUBIRLSA-N
XLogP3.96
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.53
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S,8S)-5-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one?
The IUPAC name of (1S,8S)-5-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one (CID 166612057) is (1S,8S)-5-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one.
What is the SMILES notation for (1S,8S)-5-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one?
The canonical SMILES for (1S,8S)-5-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one is CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)[C@@H]3C[C@@H]4CNC3=O)ncc2C(F)(F)F)c1.
What is the InChIKey of (1S,8S)-5-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one?
The InChIKey is ZELFHGIWCIDHCL-KUHUBIRLSA-N. The full InChI is InChI=1S/C24H22F3N5O3S/c1-36(34,35)16-4-2-3-13(7-16)10-28-21-20(24(25,26)27)12-30-23(32-21)31-15-5-6-17-14-8-19(18(17)9-15)22(33)29-11-14/h2-7,9,12,14,19H,8,10-11H2,1H3,(H,29,33)(H2,28,30,31,32)/t14-,19+/m1/s1.
What are the key properties of (1S,8S)-5-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one?
(1S,8S)-5-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one has a molecular weight of 517.53 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S)-5-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one is sourced from PubChem (CID 166612057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).