[1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate

C26H21F3N6O3 — CID 129017360

About [1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate

[1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate (PubChem CID 129017360) has the molecular formula C26H21F3N6O3 and a molecular weight of 522.49 g/mol. Its IUPAC name is [1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate.

Molecular Properties

• Compound Name: [1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate
• PubChem CID: 129017360
• Molecular Formula: C26H21F3N6O3
• Molecular Weight: 522.49 g/mol
• Exact Mass: 522.16
• IUPAC Name: [1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate
• SMILES: O=C(NCc1cnc2[nH]ccc2c1)Oc1cn(Cc2ccc(Cn3ccccc3=O)cc2)nc1C(F)(F)F
• InChI: InChI=1S/C26H21F3N6O3/c27-26(28,29)23-21(38-25(37)32-13-19-11-20-8-9-30-24(20)31-12-19)16-35(33-23)15-18-6-4-17(5-7-18)14-34-10-2-1-3-22(34)36/h1-12,16H,13-15H2,(H,30,31)(H,32,37)
• InChIKey: YVYZAJIDNOZTSJ-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 106.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.49
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate?

The IUPAC name of [1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate (CID 129017360) is [1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate.

What is the SMILES notation for [1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate?

The canonical SMILES for [1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate is O=C(NCc1cnc2[nH]ccc2c1)Oc1cn(Cc2ccc(Cn3ccccc3=O)cc2)nc1C(F)(F)F.

What is the InChIKey of [1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate?

The InChIKey is YVYZAJIDNOZTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O3/c27-26(28,29)23-21(38-25(37)32-13-19-11-20-8-9-30-24(20)31-12-19)16-35(33-23)15-18-6-4-17(5-7-18)14-34-10-2-1-3-22(34)36/h1-12,16H,13-15H2,(H,30,31)(H,32,37).

What are the key properties of [1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate?

[1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate has a molecular weight of 522.49 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate is sourced from PubChem (CID 129017360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).