(15R)-5-[[4-chloro-6-(3,3-difluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]oxy]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

C22H18ClF2N7O2S — CID 118936860

IUPAC(15R)-5-[[4-chloro-6-(3,3-difluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]oxy]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
SMILESC[C@@H]1CNc2c(sc3ccc4nc(Oc5nc(Cl)nc(N6CCC(F)(F)C6)n5)ccc4c23)C(=O)N1
InChIInChI=1S/C22H18ClF2N7O2S/c1-10-8-26-16-15-11-2-5-14(28-12(11)3-4-13(15)35-17(16)18(33)27-10)34-21-30-19(23)29-20(31-21)32-7-6-22(24,25)9-32/h2-5,10,26H,6-9H2,1H3,(H,27,33)/t10-/m1/s1
InChIKeyWYBPKJAEUICHHC-SNVBAGLBSA-N
MW517.95 g/mol
LogP4.47
Rot. Bonds3

About (15R)-5-[[4-chloro-6-(3,3-difluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]oxy]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

(15R)-5-[[4-chloro-6-(3,3-difluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]oxy]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (PubChem CID 118936860) has the molecular formula C22H18ClF2N7O2S and a molecular weight of 517.95 g/mol. Its IUPAC name is (15R)-5-[[4-chloro-6-(3,3-difluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]oxy]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.

Molecular Properties

Compound Name(15R)-5-[[4-chloro-6-(3,3-difluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]oxy]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
PubChem CID118936860
Molecular FormulaC22H18ClF2N7O2S
Molecular Weight517.95 g/mol
Exact Mass517.09
IUPAC Name(15R)-5-[[4-chloro-6-(3,3-difluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]oxy]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
SMILESC[C@@H]1CNc2c(sc3ccc4nc(Oc5nc(Cl)nc(N6CCC(F)(F)C6)n5)ccc4c23)C(=O)N1
InChIInChI=1S/C22H18ClF2N7O2S/c1-10-8-26-16-15-11-2-5-14(28-12(11)3-4-13(15)35-17(16)18(33)27-10)34-21-30-19(23)29-20(31-21)32-7-6-22(24,25)9-32/h2-5,10,26H,6-9H2,1H3,(H,27,33)/t10-/m1/s1
InChIKeyWYBPKJAEUICHHC-SNVBAGLBSA-N
XLogP4.47
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.95
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (15R)-5-[[4-chloro-6-(3,3-difluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]oxy]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15R)-5-[[4-chloro-6-(3,3-difluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]oxy]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The IUPAC name of (15R)-5-[[4-chloro-6-(3,3-difluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]oxy]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (CID 118936860) is (15R)-5-[[4-chloro-6-(3,3-difluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]oxy]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.
What is the SMILES notation for (15R)-5-[[4-chloro-6-(3,3-difluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]oxy]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The canonical SMILES for (15R)-5-[[4-chloro-6-(3,3-difluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]oxy]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is C[C@@H]1CNc2c(sc3ccc4nc(Oc5nc(Cl)nc(N6CCC(F)(F)C6)n5)ccc4c23)C(=O)N1.
What is the InChIKey of (15R)-5-[[4-chloro-6-(3,3-difluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]oxy]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The InChIKey is WYBPKJAEUICHHC-SNVBAGLBSA-N. The full InChI is InChI=1S/C22H18ClF2N7O2S/c1-10-8-26-16-15-11-2-5-14(28-12(11)3-4-13(15)35-17(16)18(33)27-10)34-21-30-19(23)29-20(31-21)32-7-6-22(24,25)9-32/h2-5,10,26H,6-9H2,1H3,(H,27,33)/t10-/m1/s1.
What are the key properties of (15R)-5-[[4-chloro-6-(3,3-difluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]oxy]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
(15R)-5-[[4-chloro-6-(3,3-difluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]oxy]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one has a molecular weight of 517.95 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (15R)-5-[[4-chloro-6-(3,3-difluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]oxy]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is sourced from PubChem (CID 118936860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).