[10-[[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carbonyl]amino]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-yl] pyridine-2-carboxylate

C32H22F4N6O3 — CID 66905102

IUPAC[10-[[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carbonyl]amino]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-yl] pyridine-2-carboxylate
SMILESO=C(OC1CCn2c1nc1cc(NC(=O)c3cc4cc(C(F)(F)F)ccc4n3Cc3cccc(F)c3)cnc12)c1ccccn1
InChIInChI=1S/C32H22F4N6O3/c33-21-5-3-4-18(12-21)17-42-25-8-7-20(32(34,35)36)13-19(25)14-26(42)30(43)39-22-15-24-28(38-16-22)41-11-9-27(29(41)40-24)45-31(44)23-6-1-2-10-37-23/h1-8,10,12-16,27H,9,11,17H2,(H,39,43)
InChIKeyJLTVAXMPGLFICI-UHFFFAOYSA-N
MW614.56 g/mol
LogP6.54
Rot. Bonds6

About [10-[[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carbonyl]amino]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-yl] pyridine-2-carboxylate

[10-[[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carbonyl]amino]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-yl] pyridine-2-carboxylate (PubChem CID 66905102) has the molecular formula C32H22F4N6O3 and a molecular weight of 614.56 g/mol. Its IUPAC name is [10-[[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carbonyl]amino]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-yl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[10-[[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carbonyl]amino]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-yl] pyridine-2-carboxylate
PubChem CID66905102
Molecular FormulaC32H22F4N6O3
Molecular Weight614.56 g/mol
Exact Mass614.17
IUPAC Name[10-[[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carbonyl]amino]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-yl] pyridine-2-carboxylate
SMILESO=C(OC1CCn2c1nc1cc(NC(=O)c3cc4cc(C(F)(F)F)ccc4n3Cc3cccc(F)c3)cnc12)c1ccccn1
InChIInChI=1S/C32H22F4N6O3/c33-21-5-3-4-18(12-21)17-42-25-8-7-20(32(34,35)36)13-19(25)14-26(42)30(43)39-22-15-24-28(38-16-22)41-11-9-27(29(41)40-24)45-31(44)23-6-1-2-10-37-23/h1-8,10,12-16,27H,9,11,17H2,(H,39,43)
InChIKeyJLTVAXMPGLFICI-UHFFFAOYSA-N
XLogP6.54
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.56
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [10-[[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carbonyl]amino]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-yl] pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [10-[[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carbonyl]amino]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-yl] pyridine-2-carboxylate?
The IUPAC name of [10-[[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carbonyl]amino]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-yl] pyridine-2-carboxylate (CID 66905102) is [10-[[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carbonyl]amino]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-yl] pyridine-2-carboxylate.
What is the SMILES notation for [10-[[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carbonyl]amino]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-yl] pyridine-2-carboxylate?
The canonical SMILES for [10-[[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carbonyl]amino]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-yl] pyridine-2-carboxylate is O=C(OC1CCn2c1nc1cc(NC(=O)c3cc4cc(C(F)(F)F)ccc4n3Cc3cccc(F)c3)cnc12)c1ccccn1.
What is the InChIKey of [10-[[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carbonyl]amino]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-yl] pyridine-2-carboxylate?
The InChIKey is JLTVAXMPGLFICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F4N6O3/c33-21-5-3-4-18(12-21)17-42-25-8-7-20(32(34,35)36)13-19(25)14-26(42)30(43)39-22-15-24-28(38-16-22)41-11-9-27(29(41)40-24)45-31(44)23-6-1-2-10-37-23/h1-8,10,12-16,27H,9,11,17H2,(H,39,43).
What are the key properties of [10-[[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carbonyl]amino]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-yl] pyridine-2-carboxylate?
[10-[[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carbonyl]amino]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-yl] pyridine-2-carboxylate has a molecular weight of 614.56 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carbonyl]amino]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-yl] pyridine-2-carboxylate is sourced from PubChem (CID 66905102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).