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

C26H28F2N6O3S — CID 147634778

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

N-[2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]-5-(1,5-dimethylpyrazol-4-yl)phenyl]-N-methylmethanesulfonamide (PubChem CID 147634778) has the molecular formula C26H28F2N6O3S and a molecular weight of 542.61 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-(1,5-dimethylpyrazol-4-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-(1,5-dimethylpyrazol-4-yl)phenyl]-N-methylmethanesulfonamide
• PubChem CID: 147634778
• Molecular Formula: C26H28F2N6O3S
• Molecular Weight: 542.61 g/mol
• Exact Mass: 542.19
• IUPAC Name: N-[2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]-5-(1,5-dimethylpyrazol-4-yl)phenyl]-N-methylmethanesulfonamide
• SMILES: Cc1c(-c2ccc(Nc3cc(CC(=O)C4CC4)nc4c3N=C(C(F)F)C4)c(N(C)S(C)(=O)=O)c2)cnn1C
• InChI: InChI=1S/C26H28F2N6O3S/c1-14-18(13-29-33(14)2)16-7-8-19(23(9-16)34(3)38(4,36)37)31-20-10-17(11-24(35)15-5-6-15)30-21-12-22(26(27)28)32-25(20)21/h7-10,13,15,26H,5-6,11-12H2,1-4H3,(H,30,31)
• InChIKey: GGKLEKBTUDPPKE-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 109.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.61
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(1,5-dimethylpyrazol-4-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-(1,5-dimethylpyrazol-4-yl)phenyl]-N-methylmethanesulfonamide (CID 147634778) is N-[2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]-5-(1,5-dimethylpyrazol-4-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-(1,5-dimethylpyrazol-4-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-(1,5-dimethylpyrazol-4-yl)phenyl]-N-methylmethanesulfonamide is Cc1c(-c2ccc(Nc3cc(CC(=O)C4CC4)nc4c3N=C(C(F)F)C4)c(N(C)S(C)(=O)=O)c2)cnn1C.

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

The InChIKey is GGKLEKBTUDPPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O3S/c1-14-18(13-29-33(14)2)16-7-8-19(23(9-16)34(3)38(4,36)37)31-20-10-17(11-24(35)15-5-6-15)30-21-12-22(26(27)28)32-25(20)21/h7-10,13,15,26H,5-6,11-12H2,1-4H3,(H,30,31).

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-(1,5-dimethylpyrazol-4-yl)phenyl]-N-methylmethanesulfonamide?

N-[2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]-5-(1,5-dimethylpyrazol-4-yl)phenyl]-N-methylmethanesulfonamide has a molecular weight of 542.61 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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-(1,5-dimethylpyrazol-4-yl)phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 147634778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).