N-(1,3-difluoropropan-2-yl)-7-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carboxamide

C29H30F3N3O4 — CID 155140520

About N-(1,3-difluoropropan-2-yl)-7-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carboxamide

N-(1,3-difluoropropan-2-yl)-7-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (PubChem CID 155140520) has the molecular formula C29H30F3N3O4 and a molecular weight of 541.57 g/mol. Its IUPAC name is N-(1,3-difluoropropan-2-yl)-7-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-difluoropropan-2-yl)-7-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
• PubChem CID: 155140520
• Molecular Formula: C29H30F3N3O4
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.22
• IUPAC Name: N-(1,3-difluoropropan-2-yl)-7-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
• SMILES: Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(C(=O)NC(CF)CF)[nH]c12
• InChI: InChI=1S/C29H30F3N3O4/c1-15-8-18(32)9-16(2)26(15)39-24-7-6-17(29(3,4)38)10-20(24)22-14-35(5)28(37)21-11-23(34-25(21)22)27(36)33-19(12-30)13-31/h6-11,14,19,34,38H,12-13H2,1-5H3,(H,33,36)
• InChIKey: DAPCGTLVUNPVHH-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 96.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(1,3-difluoropropan-2-yl)-7-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?

The IUPAC name of N-(1,3-difluoropropan-2-yl)-7-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (CID 155140520) is N-(1,3-difluoropropan-2-yl)-7-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carboxamide.

What is the SMILES notation for N-(1,3-difluoropropan-2-yl)-7-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?

The canonical SMILES for N-(1,3-difluoropropan-2-yl)-7-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carboxamide is Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(C(=O)NC(CF)CF)[nH]c12.

What is the InChIKey of N-(1,3-difluoropropan-2-yl)-7-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?

The InChIKey is DAPCGTLVUNPVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O4/c1-15-8-18(32)9-16(2)26(15)39-24-7-6-17(29(3,4)38)10-20(24)22-14-35(5)28(37)21-11-23(34-25(21)22)27(36)33-19(12-30)13-31/h6-11,14,19,34,38H,12-13H2,1-5H3,(H,33,36).

What are the key properties of N-(1,3-difluoropropan-2-yl)-7-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?

N-(1,3-difluoropropan-2-yl)-7-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carboxamide has a molecular weight of 541.57 g/mol, XLogP of 5.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-difluoropropan-2-yl)-7-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 155140520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).