4-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-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

C18H18F2N6S — CID 4775511

IUPAC4-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-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
SMILESCc1cc(C(F)F)nn1Cc1nc2c3c4c(sc3ncn2n1)CC(C)CC4
InChIInChI=1S/C18H18F2N6S/c1-9-3-4-11-13(5-9)27-18-15(11)17-22-14(24-26(17)8-21-18)7-25-10(2)6-12(23-25)16(19)20/h6,8-9,16H,3-5,7H2,1-2H3
InChIKeyLNIUARIYLICOGP-UHFFFAOYSA-N
MW388.45 g/mol
LogP3.95
Rot. Bonds3

About 4-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-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

4-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-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 (PubChem CID 4775511) has the molecular formula C18H18F2N6S and a molecular weight of 388.45 g/mol. Its IUPAC name is 4-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-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.

Molecular Properties

Compound Name4-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-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
PubChem CID4775511
Molecular FormulaC18H18F2N6S
Molecular Weight388.45 g/mol
Exact Mass388.13
IUPAC Name4-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-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
SMILESCc1cc(C(F)F)nn1Cc1nc2c3c4c(sc3ncn2n1)CC(C)CC4
InChIInChI=1S/C18H18F2N6S/c1-9-3-4-11-13(5-9)27-18-15(11)17-22-14(24-26(17)8-21-18)7-25-10(2)6-12(23-25)16(19)20/h6,8-9,16H,3-5,7H2,1-2H3
InChIKeyLNIUARIYLICOGP-UHFFFAOYSA-N
XLogP3.95
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-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 with MolForge

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Related Compounds

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CID 54759346
4-[2-(2-Methyl-4,5,6,7-tetrahydroindazol-4-yl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 134352931
3-methyl-1-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]-1H-pyrazol-5-amine
CID 675346
N'-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl]-N,N-dimethylethane-1,2-diamine
CID 2026185
4-(3,5-dimethyl-1H-pyrazol-1-yl)-6-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine
CID 2918677
3-[[2-(3,5-Dimethylpyrazol-1-yl)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl]amino]propyl-dimethyl-amine
CID 3791336
2-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl]sulfanyl}-N,N-dimethylethanamine
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4-(3,5-dimethyl-1H-pyrazol-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine
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CID 700941

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-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?
The IUPAC name of 4-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-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 4775511) is 4-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-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.
What is the SMILES notation for 4-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-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?
The canonical SMILES for 4-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-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 is Cc1cc(C(F)F)nn1Cc1nc2c3c4c(sc3ncn2n1)CC(C)CC4.
What is the InChIKey of 4-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-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?
The InChIKey is LNIUARIYLICOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N6S/c1-9-3-4-11-13(5-9)27-18-15(11)17-22-14(24-26(17)8-21-18)7-25-10(2)6-12(23-25)16(19)20/h6,8-9,16H,3-5,7H2,1-2H3.
What are the key properties of 4-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-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?
4-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-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 has a molecular weight of 388.45 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-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 is sourced from PubChem (CID 4775511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).