N-[4-(3-anilino-5,7-dimethyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide

C30H28F3N5O2 — CID 162686847

About N-[4-(3-anilino-5,7-dimethyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide

N-[4-(3-anilino-5,7-dimethyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide (PubChem CID 162686847) has the molecular formula C30H28F3N5O2 and a molecular weight of 547.58 g/mol. Its IUPAC name is N-[4-(3-anilino-5,7-dimethyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide.

Molecular Properties

• Compound Name: N-[4-(3-anilino-5,7-dimethyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide
• PubChem CID: 162686847
• Molecular Formula: C30H28F3N5O2
• Molecular Weight: 547.58 g/mol
• Exact Mass: 547.22
• IUPAC Name: N-[4-(3-anilino-5,7-dimethyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide
• SMILES: CC1CN(C)C(=O)c2c1[nH]c(-c1ccnc(NC(=O)C(CC(F)F)c3ccc(F)cc3)c1)c2Nc1ccccc1
• InChI: InChI=1S/C30H28F3N5O2/c1-17-16-38(2)30(40)25-26(17)37-27(28(25)35-21-6-4-3-5-7-21)19-12-13-34-24(14-19)36-29(39)22(15-23(32)33)18-8-10-20(31)11-9-18/h3-14,17,22-23,35,37H,15-16H2,1-2H3,(H,34,36,39)
• InChIKey: FSLUVRSRENLUCL-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 90.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.58
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-anilino-5,7-dimethyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide?

The IUPAC name of N-[4-(3-anilino-5,7-dimethyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide (CID 162686847) is N-[4-(3-anilino-5,7-dimethyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide.

What is the SMILES notation for N-[4-(3-anilino-5,7-dimethyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide?

The canonical SMILES for N-[4-(3-anilino-5,7-dimethyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide is CC1CN(C)C(=O)c2c1[nH]c(-c1ccnc(NC(=O)C(CC(F)F)c3ccc(F)cc3)c1)c2Nc1ccccc1.

What is the InChIKey of N-[4-(3-anilino-5,7-dimethyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide?

The InChIKey is FSLUVRSRENLUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O2/c1-17-16-38(2)30(40)25-26(17)37-27(28(25)35-21-6-4-3-5-7-21)19-12-13-34-24(14-19)36-29(39)22(15-23(32)33)18-8-10-20(31)11-9-18/h3-14,17,22-23,35,37H,15-16H2,1-2H3,(H,34,36,39).

What are the key properties of N-[4-(3-anilino-5,7-dimethyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide?

N-[4-(3-anilino-5,7-dimethyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide has a molecular weight of 547.58 g/mol, XLogP of 6.53, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-anilino-5,7-dimethyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide is sourced from PubChem (CID 162686847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).