4-[2-(difluoromethyl)pyrazol-3-yl]-13-ethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C17H16F2N6S — CID 19571561

IUPAC4-[2-(difluoromethyl)pyrazol-3-yl]-13-ethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCCC1CCc2c(sc3ncn4nc(-c5ccnn5C(F)F)nc4c23)C1
InChIInChI=1S/C17H16F2N6S/c1-2-9-3-4-10-12(7-9)26-16-13(10)15-22-14(23-24(15)8-20-16)11-5-6-21-25(11)17(18)19/h5-6,8-9,17H,2-4,7H2,1H3
InChIKeyZMBRBXUCMZLRNG-UHFFFAOYSA-N
MW374.42 g/mol
LogP4.11
Rot. Bonds3

About 4-[2-(difluoromethyl)pyrazol-3-yl]-13-ethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

4-[2-(difluoromethyl)pyrazol-3-yl]-13-ethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 19571561) has the molecular formula C17H16F2N6S and a molecular weight of 374.42 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)pyrazol-3-yl]-13-ethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

Compound Name4-[2-(difluoromethyl)pyrazol-3-yl]-13-ethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
PubChem CID19571561
Molecular FormulaC17H16F2N6S
Molecular Weight374.42 g/mol
Exact Mass374.11
IUPAC Name4-[2-(difluoromethyl)pyrazol-3-yl]-13-ethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCCC1CCc2c(sc3ncn4nc(-c5ccnn5C(F)F)nc4c23)C1
InChIInChI=1S/C17H16F2N6S/c1-2-9-3-4-10-12(7-9)26-16-13(10)15-22-14(23-24(15)8-20-16)11-5-6-21-25(11)17(18)19/h5-6,8-9,17H,2-4,7H2,1H3
InChIKeyZMBRBXUCMZLRNG-UHFFFAOYSA-N
XLogP4.11
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[2-(difluoromethyl)pyrazol-3-yl]-13-ethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene with MolForge

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Related Compounds

2-[(13R)-13-ethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]phenol
CID 136737011
(13R)-13-ethyl-4-[(1R)-1-(4-methylpyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 51391870
13-ethyl-4-[(4-fluorophenoxy)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19571564
(13R)-4-[1-(difluoromethyl)pyrazol-3-yl]-13-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 51391653
(13S)-13-ethyl-4-[2-(4-nitropyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 51391908
(13S)-4,13-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 919544
13-tert-butyl-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 3318317
4-(3-methoxyphenyl)-13-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19334746
1-ethyl-5-[13-(2-methylbutan-2-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]pyrazol-4-amine
CID 4862977
1-ethyl-5-[(13R)-13-(2-methylbutan-2-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]pyrazol-4-amine
CID 51391683
4-pyridin-4-yl-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
CID 946996
7-ethyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2928982

Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)pyrazol-3-yl]-13-ethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The IUPAC name of 4-[2-(difluoromethyl)pyrazol-3-yl]-13-ethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 19571561) is 4-[2-(difluoromethyl)pyrazol-3-yl]-13-ethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.
What is the SMILES notation for 4-[2-(difluoromethyl)pyrazol-3-yl]-13-ethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The canonical SMILES for 4-[2-(difluoromethyl)pyrazol-3-yl]-13-ethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is CCC1CCc2c(sc3ncn4nc(-c5ccnn5C(F)F)nc4c23)C1.
What is the InChIKey of 4-[2-(difluoromethyl)pyrazol-3-yl]-13-ethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The InChIKey is ZMBRBXUCMZLRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N6S/c1-2-9-3-4-10-12(7-9)26-16-13(10)15-22-14(23-24(15)8-20-16)11-5-6-21-25(11)17(18)19/h5-6,8-9,17H,2-4,7H2,1H3.
What are the key properties of 4-[2-(difluoromethyl)pyrazol-3-yl]-13-ethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
4-[2-(difluoromethyl)pyrazol-3-yl]-13-ethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 374.42 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethyl)pyrazol-3-yl]-13-ethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 19571561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).