(2R)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(6-methoxy-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-2-pyridinyl]butanamide

C28H22F3N5O2 — CID 170425628

About (2R)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(6-methoxy-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-2-pyridinyl]butanamide

(2R)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(6-methoxy-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-2-pyridinyl]butanamide (PubChem CID 170425628) has the molecular formula C28H22F3N5O2 and a molecular weight of 517.51 g/mol. Its IUPAC name is (2R)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(6-methoxy-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-2-pyridinyl]butanamide.

Molecular Properties

• Compound Name: (2R)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(6-methoxy-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-2-pyridinyl]butanamide
• PubChem CID: 170425628
• Molecular Formula: C28H22F3N5O2
• Molecular Weight: 517.51 g/mol
• Exact Mass: 517.17
• IUPAC Name: (2R)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(6-methoxy-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-2-pyridinyl]butanamide
• SMILES: COc1cnc2c(-c3ccccn3)c(-c3ccnc(NC(=O)[C@H](CC(F)F)c4ccc(F)cc4)c3)[nH]c2c1
• InChI: InChI=1S/C28H22F3N5O2/c1-38-19-13-22-27(34-15-19)25(21-4-2-3-10-32-21)26(35-22)17-9-11-33-24(12-17)36-28(37)20(14-23(30)31)16-5-7-18(29)8-6-16/h2-13,15,20,23,35H,14H2,1H3,(H,33,36,37)/t20-/m1/s1
• InChIKey: UTWZMHCWTVWYCN-HXUWFJFHSA-N
• XLogP: 6.21
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.51
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(6-methoxy-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-2-pyridinyl]butanamide?

The IUPAC name of (2R)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(6-methoxy-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-2-pyridinyl]butanamide (CID 170425628) is (2R)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(6-methoxy-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-2-pyridinyl]butanamide.

What is the SMILES notation for (2R)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(6-methoxy-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-2-pyridinyl]butanamide?

The canonical SMILES for (2R)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(6-methoxy-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-2-pyridinyl]butanamide is COc1cnc2c(-c3ccccn3)c(-c3ccnc(NC(=O)[C@H](CC(F)F)c4ccc(F)cc4)c3)[nH]c2c1.

What is the InChIKey of (2R)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(6-methoxy-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-2-pyridinyl]butanamide?

The InChIKey is UTWZMHCWTVWYCN-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H22F3N5O2/c1-38-19-13-22-27(34-15-19)25(21-4-2-3-10-32-21)26(35-22)17-9-11-33-24(12-17)36-28(37)20(14-23(30)31)16-5-7-18(29)8-6-16/h2-13,15,20,23,35H,14H2,1H3,(H,33,36,37)/t20-/m1/s1.

What are the key properties of (2R)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(6-methoxy-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-2-pyridinyl]butanamide?

(2R)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(6-methoxy-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-2-pyridinyl]butanamide has a molecular weight of 517.51 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(6-methoxy-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-2-pyridinyl]butanamide is sourced from PubChem (CID 170425628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).