1-[(3-fluorophenyl)methyl]-3-(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 152522261

About 1-[(3-fluorophenyl)methyl]-3-(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]-3-(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 152522261) has the molecular formula C25H18F4N6O2 and a molecular weight of 510.45 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-(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 Name: 1-[(3-fluorophenyl)methyl]-3-(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: 152522261
• Molecular Formula: C25H18F4N6O2
• Molecular Weight: 510.45 g/mol
• Exact Mass: 510.14
• IUPAC Name: 1-[(3-fluorophenyl)methyl]-3-(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
• SMILES: NC(=O)c1c(-c2cnc3c(c2)nc2n3CCC2O)c2cc(C(F)(F)F)cnc2n1Cc1cccc(F)c1
• InChI: InChI=1S/C25H18F4N6O2/c26-15-3-1-2-12(6-15)11-35-20(21(30)37)19(16-8-14(25(27,28)29)10-32-22(16)35)13-7-17-23(31-9-13)34-5-4-18(36)24(34)33-17/h1-3,6-10,18,36H,4-5,11H2,(H2,30,37)
• InChIKey: YHTUPDKNTPUOTP-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 111.85 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	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-(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]-3-(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 152522261) is 1-[(3-fluorophenyl)methyl]-3-(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]-3-(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]-3-(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 NC(=O)c1c(-c2cnc3c(c2)nc2n3CCC2O)c2cc(C(F)(F)F)cnc2n1Cc1cccc(F)c1.

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

What are the key properties of 1-[(3-fluorophenyl)methyl]-3-(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]-3-(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 4.19, 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]-3-(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 152522261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).