3-[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-carboxylic acid

C32H22F4N6O3 — CID 67979757

IUPAC3-[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-carboxylic acid
SMILESO=C(O)c1ncccc1C1CCn2c1nc1cc(NC(=O)c3cc4cc(C(F)(F)F)ccc4n3Cc3cccc(F)c3)cnc12
InChIInChI=1S/C32H22F4N6O3/c33-20-4-1-3-17(11-20)16-42-25-7-6-19(32(34,35)36)12-18(25)13-26(42)30(43)39-21-14-24-29(38-15-21)41-10-8-23(28(41)40-24)22-5-2-9-37-27(22)31(44)45/h1-7,9,11-15,23H,8,10,16H2,(H,39,43)(H,44,45)
InChIKeyJCWYYIPLFZFFSL-UHFFFAOYSA-N
MW614.56 g/mol
LogP6.47
Rot. Bonds6

About 3-[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-carboxylic acid

3-[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-carboxylic acid (PubChem CID 67979757) has the molecular formula C32H22F4N6O3 and a molecular weight of 614.56 g/mol. Its IUPAC name is 3-[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-carboxylic acid.

Molecular Properties

Compound Name3-[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-carboxylic acid
PubChem CID67979757
Molecular FormulaC32H22F4N6O3
Molecular Weight614.56 g/mol
Exact Mass614.17
IUPAC Name3-[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-carboxylic acid
SMILESO=C(O)c1ncccc1C1CCn2c1nc1cc(NC(=O)c3cc4cc(C(F)(F)F)ccc4n3Cc3cccc(F)c3)cnc12
InChIInChI=1S/C32H22F4N6O3/c33-20-4-1-3-17(11-20)16-42-25-7-6-19(32(34,35)36)12-18(25)13-26(42)30(43)39-21-14-24-29(38-15-21)41-10-8-23(28(41)40-24)22-5-2-9-37-27(22)31(44)45/h1-7,9,11-15,23H,8,10,16H2,(H,39,43)(H,44,45)
InChIKeyJCWYYIPLFZFFSL-UHFFFAOYSA-N
XLogP6.47
TPSA114.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.56
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[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-carboxylic acid?
The IUPAC name of 3-[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-carboxylic acid (CID 67979757) is 3-[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-carboxylic acid.
What is the SMILES notation for 3-[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-carboxylic acid?
The canonical SMILES for 3-[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-carboxylic acid is O=C(O)c1ncccc1C1CCn2c1nc1cc(NC(=O)c3cc4cc(C(F)(F)F)ccc4n3Cc3cccc(F)c3)cnc12.
What is the InChIKey of 3-[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-carboxylic acid?
The InChIKey is JCWYYIPLFZFFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F4N6O3/c33-20-4-1-3-17(11-20)16-42-25-7-6-19(32(34,35)36)12-18(25)13-26(42)30(43)39-21-14-24-29(38-15-21)41-10-8-23(28(41)40-24)22-5-2-9-37-27(22)31(44)45/h1-7,9,11-15,23H,8,10,16H2,(H,39,43)(H,44,45).
What are the key properties of 3-[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-carboxylic acid?
3-[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-carboxylic acid has a molecular weight of 614.56 g/mol, XLogP of 6.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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-carboxylic acid is sourced from PubChem (CID 67979757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).