N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide

C26H29F2N5O5S — CID 134438819

About N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide

N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 134438819) has the molecular formula C26H29F2N5O5S and a molecular weight of 561.61 g/mol. Its IUPAC name is N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide
• PubChem CID: 134438819
• Molecular Formula: C26H29F2N5O5S
• Molecular Weight: 561.61 g/mol
• Exact Mass: 561.19
• IUPAC Name: N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide
• SMILES: Cn1c(=O)c2c(Nc3ccc(C4CC4)cc3S(C)(=O)=O)cc(NC(=O)C3CC3(F)F)nc2n1C1CCCCO1
• InChI: InChI=1S/C26H29F2N5O5S/c1-32-25(35)22-18(29-17-9-8-15(14-6-7-14)11-19(17)39(2,36)37)12-20(31-24(34)16-13-26(16,27)28)30-23(22)33(32)21-5-3-4-10-38-21/h8-9,11-12,14,16,21H,3-7,10,13H2,1-2H3,(H2,29,30,31,34)
• InChIKey: ZUVRAYWLQXQRHV-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 124.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.61
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide?

The IUPAC name of N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide (CID 134438819) is N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide.

What is the SMILES notation for N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide?

The canonical SMILES for N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide is Cn1c(=O)c2c(Nc3ccc(C4CC4)cc3S(C)(=O)=O)cc(NC(=O)C3CC3(F)F)nc2n1C1CCCCO1.

What is the InChIKey of N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide?

The InChIKey is ZUVRAYWLQXQRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O5S/c1-32-25(35)22-18(29-17-9-8-15(14-6-7-14)11-19(17)39(2,36)37)12-20(31-24(34)16-13-26(16,27)28)30-23(22)33(32)21-5-3-4-10-38-21/h8-9,11-12,14,16,21H,3-7,10,13H2,1-2H3,(H2,29,30,31,34).

What are the key properties of N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide?

N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 561.61 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 134438819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).