1-[(3-fluorophenyl)methyl]-N-(5-hydroxy-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide

C25H18F4N6O2 — CID 66905183

IUPAC1-[(3-fluorophenyl)methyl]-N-(5-hydroxy-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESO=C(Nc1cnc2c(c1)nc1n2CCC1O)c1cc2cc(C(F)(F)F)cnc2n1Cc1cccc(F)c1
InChIInChI=1S/C25H18F4N6O2/c26-16-3-1-2-13(6-16)12-35-19(8-14-7-15(25(27,28)29)10-30-21(14)35)24(37)32-17-9-18-22(31-11-17)34-5-4-20(36)23(34)33-18/h1-3,6-11,20,36H,4-5,12H2,(H,32,37)
InChIKeyOXNQXCHZXOMAGX-UHFFFAOYSA-N
MW510.45 g/mol
LogP4.68
Rot. Bonds4

About 1-[(3-fluorophenyl)methyl]-N-(5-hydroxy-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide

1-[(3-fluorophenyl)methyl]-N-(5-hydroxy-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 66905183) has the molecular formula C25H18F4N6O2 and a molecular weight of 510.45 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-N-(5-hydroxy-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-N-(5-hydroxy-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID66905183
Molecular FormulaC25H18F4N6O2
Molecular Weight510.45 g/mol
Exact Mass510.14
IUPAC Name1-[(3-fluorophenyl)methyl]-N-(5-hydroxy-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESO=C(Nc1cnc2c(c1)nc1n2CCC1O)c1cc2cc(C(F)(F)F)cnc2n1Cc1cccc(F)c1
InChIInChI=1S/C25H18F4N6O2/c26-16-3-1-2-13(6-16)12-35-19(8-14-7-15(25(27,28)29)10-30-21(14)35)24(37)32-17-9-18-22(31-11-17)34-5-4-20(36)23(34)33-18/h1-3,6-11,20,36H,4-5,12H2,(H,32,37)
InChIKeyOXNQXCHZXOMAGX-UHFFFAOYSA-N
XLogP4.68
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.45
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(3-fluorophenyl)methyl]-N-(5-hydroxy-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-N-(5-hydroxy-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-N-(5-hydroxy-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide (CID 66905183) is 1-[(3-fluorophenyl)methyl]-N-(5-hydroxy-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-N-(5-hydroxy-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-N-(5-hydroxy-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide is O=C(Nc1cnc2c(c1)nc1n2CCC1O)c1cc2cc(C(F)(F)F)cnc2n1Cc1cccc(F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-N-(5-hydroxy-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is OXNQXCHZXOMAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N6O2/c26-16-3-1-2-13(6-16)12-35-19(8-14-7-15(25(27,28)29)10-30-21(14)35)24(37)32-17-9-18-22(31-11-17)34-5-4-20(36)23(34)33-18/h1-3,6-11,20,36H,4-5,12H2,(H,32,37).
What are the key properties of 1-[(3-fluorophenyl)methyl]-N-(5-hydroxy-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide?
1-[(3-fluorophenyl)methyl]-N-(5-hydroxy-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 510.45 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-N-(5-hydroxy-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 66905183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).