3-[9-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-11-methyl-4-(trifluoromethyl)-3-thia-5,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-10-yl]-2,2-difluoropropan-1-ol

C25H27F8N5OS — CID 167432736

IUPAC3-[9-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-11-methyl-4-(trifluoromethyl)-3-thia-5,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-10-yl]-2,2-difluoropropan-1-ol
SMILESCC1Cc2c([nH]c3nc(C(F)(F)F)sc23)C(c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO
InChIInChI=1S/C25H27F8N5OS/c1-12-5-15-19(35-22-21(15)40-23(36-22)25(31,32)33)20(38(12)10-24(29,30)11-39)18-16(27)6-13(7-17(18)28)34-14-8-37(9-14)4-2-3-26/h6-7,12,14,20,34-35,39H,2-5,8-11H2,1H3
InChIKeyVSJJJVSQVPUJMN-UHFFFAOYSA-N
MW597.58 g/mol
LogP5.34
Rot. Bonds9

About 3-[9-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-11-methyl-4-(trifluoromethyl)-3-thia-5,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-10-yl]-2,2-difluoropropan-1-ol

3-[9-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-11-methyl-4-(trifluoromethyl)-3-thia-5,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-10-yl]-2,2-difluoropropan-1-ol (PubChem CID 167432736) has the molecular formula C25H27F8N5OS and a molecular weight of 597.58 g/mol. Its IUPAC name is 3-[9-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-11-methyl-4-(trifluoromethyl)-3-thia-5,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-10-yl]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[9-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-11-methyl-4-(trifluoromethyl)-3-thia-5,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-10-yl]-2,2-difluoropropan-1-ol
PubChem CID167432736
Molecular FormulaC25H27F8N5OS
Molecular Weight597.58 g/mol
Exact Mass597.18
IUPAC Name3-[9-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-11-methyl-4-(trifluoromethyl)-3-thia-5,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-10-yl]-2,2-difluoropropan-1-ol
SMILESCC1Cc2c([nH]c3nc(C(F)(F)F)sc23)C(c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO
InChIInChI=1S/C25H27F8N5OS/c1-12-5-15-19(35-22-21(15)40-23(36-22)25(31,32)33)20(38(12)10-24(29,30)11-39)18-16(27)6-13(7-17(18)28)34-14-8-37(9-14)4-2-3-26/h6-7,12,14,20,34-35,39H,2-5,8-11H2,1H3
InChIKeyVSJJJVSQVPUJMN-UHFFFAOYSA-N
XLogP5.34
TPSA67.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.58
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[9-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-11-methyl-4-(trifluoromethyl)-3-thia-5,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-10-yl]-2,2-difluoropropan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-11-methyl-4-(trifluoromethyl)-3-thia-5,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-10-yl]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[9-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-11-methyl-4-(trifluoromethyl)-3-thia-5,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-10-yl]-2,2-difluoropropan-1-ol (CID 167432736) is 3-[9-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-11-methyl-4-(trifluoromethyl)-3-thia-5,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-10-yl]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[9-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-11-methyl-4-(trifluoromethyl)-3-thia-5,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-10-yl]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[9-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-11-methyl-4-(trifluoromethyl)-3-thia-5,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-10-yl]-2,2-difluoropropan-1-ol is CC1Cc2c([nH]c3nc(C(F)(F)F)sc23)C(c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO.
What is the InChIKey of 3-[9-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-11-methyl-4-(trifluoromethyl)-3-thia-5,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-10-yl]-2,2-difluoropropan-1-ol?
The InChIKey is VSJJJVSQVPUJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F8N5OS/c1-12-5-15-19(35-22-21(15)40-23(36-22)25(31,32)33)20(38(12)10-24(29,30)11-39)18-16(27)6-13(7-17(18)28)34-14-8-37(9-14)4-2-3-26/h6-7,12,14,20,34-35,39H,2-5,8-11H2,1H3.
What are the key properties of 3-[9-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-11-methyl-4-(trifluoromethyl)-3-thia-5,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-10-yl]-2,2-difluoropropan-1-ol?
3-[9-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-11-methyl-4-(trifluoromethyl)-3-thia-5,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-10-yl]-2,2-difluoropropan-1-ol has a molecular weight of 597.58 g/mol, XLogP of 5.34, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-11-methyl-4-(trifluoromethyl)-3-thia-5,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-10-yl]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 167432736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).