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

C32H33F2N5O4S — CID 175682201

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

N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-N,4-difluoro-2-(4-methylsulfonylphenyl)pentanamide (PubChem CID 175682201) has the molecular formula C32H33F2N5O4S and a molecular weight of 621.71 g/mol. Its IUPAC name is N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-N,4-difluoro-2-(4-methylsulfonylphenyl)pentanamide.

Molecular Properties

• Compound Name: N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-N,4-difluoro-2-(4-methylsulfonylphenyl)pentanamide
• PubChem CID: 175682201
• Molecular Formula: C32H33F2N5O4S
• Molecular Weight: 621.71 g/mol
• Exact Mass: 621.22
• IUPAC Name: N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-N,4-difluoro-2-(4-methylsulfonylphenyl)pentanamide
• SMILES: CC(F)CC(C(=O)N(F)c1cc(-c2[nH]c3c(c2Nc2ccccc2)C(=O)NC(C)(C)C3)ccn1)c1ccc(S(C)(=O)=O)cc1
• InChI: InChI=1S/C32H33F2N5O4S/c1-19(33)16-24(20-10-12-23(13-11-20)44(4,42)43)31(41)39(34)26-17-21(14-15-35-26)28-29(36-22-8-6-5-7-9-22)27-25(37-28)18-32(2,3)38-30(27)40/h5-15,17,19,24,36-37H,16,18H2,1-4H3,(H,38,40)
• InChIKey: RCHPQGHUPYFPMV-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 124.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.71
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-N,4-difluoro-2-(4-methylsulfonylphenyl)pentanamide (CID 175682201) is N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-N,4-difluoro-2-(4-methylsulfonylphenyl)pentanamide.

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

The canonical SMILES for N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-N,4-difluoro-2-(4-methylsulfonylphenyl)pentanamide is CC(F)CC(C(=O)N(F)c1cc(-c2[nH]c3c(c2Nc2ccccc2)C(=O)NC(C)(C)C3)ccn1)c1ccc(S(C)(=O)=O)cc1.

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

The InChIKey is RCHPQGHUPYFPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2N5O4S/c1-19(33)16-24(20-10-12-23(13-11-20)44(4,42)43)31(41)39(34)26-17-21(14-15-35-26)28-29(36-22-8-6-5-7-9-22)27-25(37-28)18-32(2,3)38-30(27)40/h5-15,17,19,24,36-37H,16,18H2,1-4H3,(H,38,40).

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

N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-N,4-difluoro-2-(4-methylsulfonylphenyl)pentanamide has a molecular weight of 621.71 g/mol, XLogP of 6.04, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-N,4-difluoro-2-(4-methylsulfonylphenyl)pentanamide is sourced from PubChem (CID 175682201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).