13-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile

C25H19FN6S — CID 58116904

IUPAC13-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile
SMILESN#Cc1cnc2sc3c(c2c1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1)CCNC3
InChIInChI=1S/C25H19FN6S/c26-18-3-1-2-15(8-18)14-32-21-5-4-19(9-16(21)12-30-32)31-24-17(10-27)11-29-25-23(24)20-6-7-28-13-22(20)33-25/h1-5,8-9,11-12,28H,6-7,13-14H2,(H,29,31)
InChIKeyHJGCLMYNXVAQOP-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.09
Rot. Bonds4

About 13-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile

13-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile (PubChem CID 58116904) has the molecular formula C25H19FN6S and a molecular weight of 454.53 g/mol. Its IUPAC name is 13-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile.

Molecular Properties

Compound Name13-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile
PubChem CID58116904
Molecular FormulaC25H19FN6S
Molecular Weight454.53 g/mol
Exact Mass454.14
IUPAC Name13-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile
SMILESN#Cc1cnc2sc3c(c2c1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1)CCNC3
InChIInChI=1S/C25H19FN6S/c26-18-3-1-2-15(8-18)14-32-21-5-4-19(9-16(21)12-30-32)31-24-17(10-27)11-29-25-23(24)20-6-7-28-13-22(20)33-25/h1-5,8-9,11-12,28H,6-7,13-14H2,(H,29,31)
InChIKeyHJGCLMYNXVAQOP-UHFFFAOYSA-N
XLogP5.09
TPSA78.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 13-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile?
The IUPAC name of 13-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile (CID 58116904) is 13-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile.
What is the SMILES notation for 13-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile?
The canonical SMILES for 13-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile is N#Cc1cnc2sc3c(c2c1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1)CCNC3.
What is the InChIKey of 13-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile?
The InChIKey is HJGCLMYNXVAQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN6S/c26-18-3-1-2-15(8-18)14-32-21-5-4-19(9-16(21)12-30-32)31-24-17(10-27)11-29-25-23(24)20-6-7-28-13-22(20)33-25/h1-5,8-9,11-12,28H,6-7,13-14H2,(H,29,31).
What are the key properties of 13-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile?
13-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile has a molecular weight of 454.53 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile is sourced from PubChem (CID 58116904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).