(7S,13S)-13-(difluoromethyl)-9-(2,6-difluorophenyl)-4,7-dimethyl-16-thia-2,3,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene

C20H16F4N4S — CID 167452192

IUPAC(7S,13S)-13-(difluoromethyl)-9-(2,6-difluorophenyl)-4,7-dimethyl-16-thia-2,3,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene
SMILESCc1nc2n(n1)-c1sc3c(c1C(c1c(F)cccc1F)=N[C@H]2C)C[C@H](C(F)F)C3
InChIInChI=1S/C20H16F4N4S/c1-8-19-26-9(2)27-28(19)20-15(11-6-10(18(23)24)7-14(11)29-20)17(25-8)16-12(21)4-3-5-13(16)22/h3-5,8,10,18H,6-7H2,1-2H3/t8-,10-/m0/s1
InChIKeyUIANKUAHFCTBLR-WPRPVWTQSA-N
MW420.44 g/mol
LogP4.81
Rot. Bonds2

About (7S,13S)-13-(difluoromethyl)-9-(2,6-difluorophenyl)-4,7-dimethyl-16-thia-2,3,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene

(7S,13S)-13-(difluoromethyl)-9-(2,6-difluorophenyl)-4,7-dimethyl-16-thia-2,3,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene (PubChem CID 167452192) has the molecular formula C20H16F4N4S and a molecular weight of 420.44 g/mol. Its IUPAC name is (7S,13S)-13-(difluoromethyl)-9-(2,6-difluorophenyl)-4,7-dimethyl-16-thia-2,3,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene.

Molecular Properties

Compound Name(7S,13S)-13-(difluoromethyl)-9-(2,6-difluorophenyl)-4,7-dimethyl-16-thia-2,3,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene
PubChem CID167452192
Molecular FormulaC20H16F4N4S
Molecular Weight420.44 g/mol
Exact Mass420.10
IUPAC Name(7S,13S)-13-(difluoromethyl)-9-(2,6-difluorophenyl)-4,7-dimethyl-16-thia-2,3,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene
SMILESCc1nc2n(n1)-c1sc3c(c1C(c1c(F)cccc1F)=N[C@H]2C)C[C@H](C(F)F)C3
InChIInChI=1S/C20H16F4N4S/c1-8-19-26-9(2)27-28(19)20-15(11-6-10(18(23)24)7-14(11)29-20)17(25-8)16-12(21)4-3-5-13(16)22/h3-5,8,10,18H,6-7H2,1-2H3/t8-,10-/m0/s1
InChIKeyUIANKUAHFCTBLR-WPRPVWTQSA-N
XLogP4.81
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (7S,13S)-13-(difluoromethyl)-9-(2,6-difluorophenyl)-4,7-dimethyl-16-thia-2,3,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene with MolForge

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Related Compounds

(7S,13R)-9-(2-chloro-6-fluorophenyl)-13-(difluoromethyl)-7-methyl-3-pyridazin-3-yl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene
CID 167452143
(7'S)-9'-(2,6-difluorophenyl)-3',7'-dimethylspiro[1,3-dioxole-2,15'-18-thia-2,4,5,8-tetrazatetracyclo[8.8.0.02,6.011,17]octadeca-1(10),3,5,8,11(17)-pentaene]
CID 171616849
(4S)-7-chloro-8-(difluoromethyl)-6-(2,6-difluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 158710032
(4S)-7,8-dichloro-6-(2,6-difluorophenyl)-1-(2,6-dimethylpyrimidin-4-yl)-4-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 157286267
6-chloro-8-(2,6-difluorophenyl)-10-methyl-5-(trifluoromethyl)-1,4,9,12-tetrazatetracyclo[9.6.0.02,7.013,17]heptadeca-2,4,6,8,11,13(17)-hexaene
CID 175875256
(7R,13S)-9-(2-chlorophenyl)-3,7,13-trimethyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene;morpholine-4-carbaldehyde
CID 168948813
3,7-dimethyl-9-[4-(2-phenylethyl)phenyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene
CID 19780660
9-(2-fluorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylic acid
CID 163298807
(8R)-8-(2,3-difluorophenyl)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 143770147
9-[2-chloro-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-3,7-dimethyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene
CID 19780661
3-(2,6-difluorophenyl)-1,5-dimethyl-1,2,4-triazole
CID 23544396
5-[(2-fluorophenyl)-(2-methylpiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16815631

Frequently Asked Questions

What is the IUPAC name of (7S,13S)-13-(difluoromethyl)-9-(2,6-difluorophenyl)-4,7-dimethyl-16-thia-2,3,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene?
The IUPAC name of (7S,13S)-13-(difluoromethyl)-9-(2,6-difluorophenyl)-4,7-dimethyl-16-thia-2,3,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene (CID 167452192) is (7S,13S)-13-(difluoromethyl)-9-(2,6-difluorophenyl)-4,7-dimethyl-16-thia-2,3,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene.
What is the SMILES notation for (7S,13S)-13-(difluoromethyl)-9-(2,6-difluorophenyl)-4,7-dimethyl-16-thia-2,3,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene?
The canonical SMILES for (7S,13S)-13-(difluoromethyl)-9-(2,6-difluorophenyl)-4,7-dimethyl-16-thia-2,3,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene is Cc1nc2n(n1)-c1sc3c(c1C(c1c(F)cccc1F)=N[C@H]2C)C[C@H](C(F)F)C3.
What is the InChIKey of (7S,13S)-13-(difluoromethyl)-9-(2,6-difluorophenyl)-4,7-dimethyl-16-thia-2,3,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene?
The InChIKey is UIANKUAHFCTBLR-WPRPVWTQSA-N. The full InChI is InChI=1S/C20H16F4N4S/c1-8-19-26-9(2)27-28(19)20-15(11-6-10(18(23)24)7-14(11)29-20)17(25-8)16-12(21)4-3-5-13(16)22/h3-5,8,10,18H,6-7H2,1-2H3/t8-,10-/m0/s1.
What are the key properties of (7S,13S)-13-(difluoromethyl)-9-(2,6-difluorophenyl)-4,7-dimethyl-16-thia-2,3,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene?
(7S,13S)-13-(difluoromethyl)-9-(2,6-difluorophenyl)-4,7-dimethyl-16-thia-2,3,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene has a molecular weight of 420.44 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,13S)-13-(difluoromethyl)-9-(2,6-difluorophenyl)-4,7-dimethyl-16-thia-2,3,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene is sourced from PubChem (CID 167452192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).