1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(2-methyl-1,3-thiazol-4-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone

C24H22F2N4O3S2 — CID 146925826

About 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(2-methyl-1,3-thiazol-4-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone

1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(2-methyl-1,3-thiazol-4-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (PubChem CID 146925826) has the molecular formula C24H22F2N4O3S2 and a molecular weight of 516.60 g/mol. Its IUPAC name is 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(2-methyl-1,3-thiazol-4-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(2-methyl-1,3-thiazol-4-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
• PubChem CID: 146925826
• Molecular Formula: C24H22F2N4O3S2
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.11
• IUPAC Name: 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(2-methyl-1,3-thiazol-4-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
• SMILES: Cc1nc(-c2ccc(Nc3cc(CC(=O)C4CC4)nc4c3N=C(C(F)F)C4)c(S(C)(=O)=O)c2)cs1
• InChI: InChI=1S/C24H22F2N4O3S2/c1-12-27-20(11-34-12)14-5-6-16(22(7-14)35(2,32)33)29-17-8-15(9-21(31)13-3-4-13)28-18-10-19(24(25)26)30-23(17)18/h5-8,11,13,24H,3-4,9-10H2,1-2H3,(H,28,29)
• InChIKey: AEBDCTWVHSGPGN-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 101.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(2-methyl-1,3-thiazol-4-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?

The IUPAC name of 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(2-methyl-1,3-thiazol-4-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (CID 146925826) is 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(2-methyl-1,3-thiazol-4-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(2-methyl-1,3-thiazol-4-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?

The canonical SMILES for 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(2-methyl-1,3-thiazol-4-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is Cc1nc(-c2ccc(Nc3cc(CC(=O)C4CC4)nc4c3N=C(C(F)F)C4)c(S(C)(=O)=O)c2)cs1.

What is the InChIKey of 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(2-methyl-1,3-thiazol-4-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?

The InChIKey is AEBDCTWVHSGPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O3S2/c1-12-27-20(11-34-12)14-5-6-16(22(7-14)35(2,32)33)29-17-8-15(9-21(31)13-3-4-13)28-18-10-19(24(25)26)30-23(17)18/h5-8,11,13,24H,3-4,9-10H2,1-2H3,(H,28,29).

What are the key properties of 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(2-methyl-1,3-thiazol-4-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?

1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(2-methyl-1,3-thiazol-4-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone has a molecular weight of 516.60 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(2-methyl-1,3-thiazol-4-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 146925826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).