6-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridin-7-one

C27H21F5N4O3 — CID 172581018

About 6-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridin-7-one

6-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 172581018) has the molecular formula C27H21F5N4O3 and a molecular weight of 544.48 g/mol. Its IUPAC name is 6-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

• Compound Name: 6-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridin-7-one
• PubChem CID: 172581018
• Molecular Formula: C27H21F5N4O3
• Molecular Weight: 544.48 g/mol
• Exact Mass: 544.15
• IUPAC Name: 6-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridin-7-one
• SMILES: O=C(c1cc(F)ccc1-c1cc(C2CC2)nc(-n2cc(C(F)(F)F)c3cc(CO)[nH]c3c2=O)c1)N1CC(F)C1
• InChI: InChI=1S/C27H21F5N4O3/c28-15-3-4-18(19(7-15)25(38)35-9-16(29)10-35)14-5-22(13-1-2-13)34-23(6-14)36-11-21(27(30,31)32)20-8-17(12-37)33-24(20)26(36)39/h3-8,11,13,16,33,37H,1-2,9-10,12H2
• InChIKey: GOITYANHHOBHOE-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.48
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridin-7-one?

The IUPAC name of 6-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridin-7-one (CID 172581018) is 6-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridin-7-one.

What is the SMILES notation for 6-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridin-7-one?

The canonical SMILES for 6-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridin-7-one is O=C(c1cc(F)ccc1-c1cc(C2CC2)nc(-n2cc(C(F)(F)F)c3cc(CO)[nH]c3c2=O)c1)N1CC(F)C1.

What is the InChIKey of 6-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridin-7-one?

The InChIKey is GOITYANHHOBHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F5N4O3/c28-15-3-4-18(19(7-15)25(38)35-9-16(29)10-35)14-5-22(13-1-2-13)34-23(6-14)36-11-21(27(30,31)32)20-8-17(12-37)33-24(20)26(36)39/h3-8,11,13,16,33,37H,1-2,9-10,12H2.

What are the key properties of 6-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridin-7-one?

6-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 544.48 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 172581018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).