N-[2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]-5-(1,4-dimethyl-4H-pyrazol-1-ium-3-yl)phenyl]-N-methylmethanesulfonamide

C26H29F2N6O3S+ — CID 147075345

About N-[2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]-5-(1,4-dimethyl-4H-pyrazol-1-ium-3-yl)phenyl]-N-methylmethanesulfonamide

N-[2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]-5-(1,4-dimethyl-4H-pyrazol-1-ium-3-yl)phenyl]-N-methylmethanesulfonamide (PubChem CID 147075345) has the molecular formula C26H29F2N6O3S+ and a molecular weight of 543.62 g/mol. Its IUPAC name is N-[2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]-5-(1,4-dimethyl-4H-pyrazol-1-ium-3-yl)phenyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]-5-(1,4-dimethyl-4H-pyrazol-1-ium-3-yl)phenyl]-N-methylmethanesulfonamide
• PubChem CID: 147075345
• Molecular Formula: C26H29F2N6O3S+
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.20
• IUPAC Name: N-[2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]-5-(1,4-dimethyl-4H-pyrazol-1-ium-3-yl)phenyl]-N-methylmethanesulfonamide
• SMILES: CC1C=[N+](C)N=C1c1ccc(Nc2cc(CC(=O)C3CC3)nc3c2N=C(C(F)F)C3)c(N(C)S(C)(=O)=O)c1
• InChI: InChI=1S/C26H29F2N6O3S/c1-14-13-33(2)32-24(14)16-7-8-18(22(9-16)34(3)38(4,36)37)30-19-10-17(11-23(35)15-5-6-15)29-20-12-21(26(27)28)31-25(19)20/h7-10,13-15,26H,5-6,11-12H2,1-4H3,(H,29,30)/q+1
• InChIKey: LYHTXNJQSSEENR-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 107.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]-5-(1,4-dimethyl-4H-pyrazol-1-ium-3-yl)phenyl]-N-methylmethanesulfonamide?

The IUPAC name of N-[2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]-5-(1,4-dimethyl-4H-pyrazol-1-ium-3-yl)phenyl]-N-methylmethanesulfonamide (CID 147075345) is N-[2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]-5-(1,4-dimethyl-4H-pyrazol-1-ium-3-yl)phenyl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]-5-(1,4-dimethyl-4H-pyrazol-1-ium-3-yl)phenyl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]-5-(1,4-dimethyl-4H-pyrazol-1-ium-3-yl)phenyl]-N-methylmethanesulfonamide is CC1C=[N+](C)N=C1c1ccc(Nc2cc(CC(=O)C3CC3)nc3c2N=C(C(F)F)C3)c(N(C)S(C)(=O)=O)c1.

What is the InChIKey of N-[2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]-5-(1,4-dimethyl-4H-pyrazol-1-ium-3-yl)phenyl]-N-methylmethanesulfonamide?

The InChIKey is LYHTXNJQSSEENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N6O3S/c1-14-13-33(2)32-24(14)16-7-8-18(22(9-16)34(3)38(4,36)37)30-19-10-17(11-23(35)15-5-6-15)29-20-12-21(26(27)28)31-25(19)20/h7-10,13-15,26H,5-6,11-12H2,1-4H3,(H,29,30)/q+1.

What are the key properties of N-[2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]-5-(1,4-dimethyl-4H-pyrazol-1-ium-3-yl)phenyl]-N-methylmethanesulfonamide?

N-[2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]-5-(1,4-dimethyl-4H-pyrazol-1-ium-3-yl)phenyl]-N-methylmethanesulfonamide has a molecular weight of 543.62 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]-5-(1,4-dimethyl-4H-pyrazol-1-ium-3-yl)phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 147075345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).