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)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide

C25H18F4N6O2 — CID 90214685

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)-6-(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)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 90214685) 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)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 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)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
• PubChem CID: 90214685
• Molecular Formula: C25H18F4N6O2
• Molecular Weight: 510.45 g/mol
• Exact Mass: 510.14
• IUPAC Name: 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)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
• SMILES: O=C(Nc1cnc2c(c1)nc1n2CCC1O)c1cc2ccc(C(F)(F)F)nc2n1Cc1cccc(F)c1
• InChI: InChI=1S/C25H18F4N6O2/c26-15-3-1-2-13(8-15)12-35-18(9-14-4-5-20(25(27,28)29)33-21(14)35)24(37)31-16-10-17-22(30-11-16)34-7-6-19(36)23(34)32-17/h1-5,8-11,19,36H,6-7,12H2,(H,31,37)
• InChIKey: PATATSHISMYDJB-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 97.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.45
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-6-(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)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide (CID 90214685) 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)-6-(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)-6-(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)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide is O=C(Nc1cnc2c(c1)nc1n2CCC1O)c1cc2ccc(C(F)(F)F)nc2n1Cc1cccc(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)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide?

The InChIKey is PATATSHISMYDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N6O2/c26-15-3-1-2-13(8-15)12-35-18(9-14-4-5-20(25(27,28)29)33-21(14)35)24(37)31-16-10-17-22(30-11-16)34-7-6-19(36)23(34)32-17/h1-5,8-11,19,36H,6-7,12H2,(H,31,37).

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)-6-(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)-6-(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)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 90214685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).