ethyl 12-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylate

C25H21FN6O2S — CID 58116971

IUPACethyl 12-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylate
SMILESCCOC(=O)N1Cc2sc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3c2C1
InChIInChI=1S/C25H21FN6O2S/c1-2-34-25(33)31-12-19-21(13-31)35-24-22(19)23(27-14-28-24)30-18-6-7-20-16(9-18)10-29-32(20)11-15-4-3-5-17(26)8-15/h3-10,14H,2,11-13H2,1H3,(H,27,28,30)
InChIKeyAKDCCLYIVQBOCO-UHFFFAOYSA-N
MW488.55 g/mol
LogP5.44
Rot. Bonds5

About ethyl 12-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylate

ethyl 12-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylate (PubChem CID 58116971) has the molecular formula C25H21FN6O2S and a molecular weight of 488.55 g/mol. Its IUPAC name is ethyl 12-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylate.

Molecular Properties

Compound Nameethyl 12-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylate
PubChem CID58116971
Molecular FormulaC25H21FN6O2S
Molecular Weight488.55 g/mol
Exact Mass488.14
IUPAC Nameethyl 12-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylate
SMILESCCOC(=O)N1Cc2sc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3c2C1
InChIInChI=1S/C25H21FN6O2S/c1-2-34-25(33)31-12-19-21(13-31)35-24-22(19)23(27-14-28-24)30-18-6-7-20-16(9-18)10-29-32(20)11-15-4-3-5-17(26)8-15/h3-10,14H,2,11-13H2,1H3,(H,27,28,30)
InChIKeyAKDCCLYIVQBOCO-UHFFFAOYSA-N
XLogP5.44
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 12-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 12-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylate?
The IUPAC name of ethyl 12-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylate (CID 58116971) is ethyl 12-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylate.
What is the SMILES notation for ethyl 12-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylate?
The canonical SMILES for ethyl 12-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylate is CCOC(=O)N1Cc2sc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3c2C1.
What is the InChIKey of ethyl 12-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylate?
The InChIKey is AKDCCLYIVQBOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O2S/c1-2-34-25(33)31-12-19-21(13-31)35-24-22(19)23(27-14-28-24)30-18-6-7-20-16(9-18)10-29-32(20)11-15-4-3-5-17(26)8-15/h3-10,14H,2,11-13H2,1H3,(H,27,28,30).
What are the key properties of ethyl 12-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylate?
ethyl 12-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylate has a molecular weight of 488.55 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylate is sourced from PubChem (CID 58116971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).