N-[(4-ethylsulfonylphenyl)methyl]-5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxamide

C25H26F3N5O4S — CID 90646945

About N-[(4-ethylsulfonylphenyl)methyl]-5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxamide

N-[(4-ethylsulfonylphenyl)methyl]-5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxamide (PubChem CID 90646945) has the molecular formula C25H26F3N5O4S and a molecular weight of 549.58 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(4-ethylsulfonylphenyl)methyl]-5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxamide
• PubChem CID: 90646945
• Molecular Formula: C25H26F3N5O4S
• Molecular Weight: 549.58 g/mol
• Exact Mass: 549.17
• IUPAC Name: N-[(4-ethylsulfonylphenyl)methyl]-5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxamide
• SMILES: CCS(=O)(=O)c1ccc(CNC(=O)N2CC(C)(C)c3nc(-c4c(OC)ncnc4C(F)(F)F)ccc32)cc1
• InChI: InChI=1S/C25H26F3N5O4S/c1-5-38(35,36)16-8-6-15(7-9-16)12-29-23(34)33-13-24(2,3)20-18(33)11-10-17(32-20)19-21(25(26,27)28)30-14-31-22(19)37-4/h6-11,14H,5,12-13H2,1-4H3,(H,29,34)
• InChIKey: IKOMKYJMULXHQF-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 114.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.58
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxamide?

The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxamide (CID 90646945) is N-[(4-ethylsulfonylphenyl)methyl]-5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxamide.

What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxamide?

The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)N2CC(C)(C)c3nc(-c4c(OC)ncnc4C(F)(F)F)ccc32)cc1.

What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxamide?

The InChIKey is IKOMKYJMULXHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O4S/c1-5-38(35,36)16-8-6-15(7-9-16)12-29-23(34)33-13-24(2,3)20-18(33)11-10-17(32-20)19-21(25(26,27)28)30-14-31-22(19)37-4/h6-11,14H,5,12-13H2,1-4H3,(H,29,34).

What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxamide?

N-[(4-ethylsulfonylphenyl)methyl]-5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxamide has a molecular weight of 549.58 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-ethylsulfonylphenyl)methyl]-5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxamide is sourced from PubChem (CID 90646945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).