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

C26H29F2N5O3S — CID 134438816

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

N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-2-methyl-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 134438816) has the molecular formula C26H29F2N5O3S and a molecular weight of 529.61 g/mol. Its IUPAC name is N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-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-methylsulfanylanilino)-2-methyl-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide
• PubChem CID: 134438816
• Molecular Formula: C26H29F2N5O3S
• Molecular Weight: 529.61 g/mol
• Exact Mass: 529.20
• IUPAC Name: N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-2-methyl-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide
• SMILES: CSc1cc(C2CC2)ccc1Nc1cc(NC(=O)C2CC2(F)F)nc2c1c(=O)n(C)n2C1CCCCO1
• InChI: InChI=1S/C26H29F2N5O3S/c1-32-25(35)22-18(29-17-9-8-15(14-6-7-14)11-19(17)37-2)12-20(31-24(34)16-13-26(16,27)28)30-23(22)33(32)21-5-3-4-10-36-21/h8-9,11-12,14,16,21H,3-7,10,13H2,1-2H3,(H2,29,30,31,34)
• InChIKey: WSCAVDSEWGWHJN-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 90.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.61
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-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-methylsulfanylanilino)-2-methyl-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide (CID 134438816) is N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-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-methylsulfanylanilino)-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-methylsulfanylanilino)-2-methyl-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide is CSc1cc(C2CC2)ccc1Nc1cc(NC(=O)C2CC2(F)F)nc2c1c(=O)n(C)n2C1CCCCO1.

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

The InChIKey is WSCAVDSEWGWHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O3S/c1-32-25(35)22-18(29-17-9-8-15(14-6-7-14)11-19(17)37-2)12-20(31-24(34)16-13-26(16,27)28)30-23(22)33(32)21-5-3-4-10-36-21/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-methylsulfanylanilino)-2-methyl-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide?

N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-2-methyl-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 529.61 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-2-methyl-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 134438816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).