N-[3-[5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]sulfanyl-2,4-difluorophenyl]propane-1-sulfonamide

C29H25ClF2N4O3S2 — CID 139386448

About N-[3-[5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]sulfanyl-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-[5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]sulfanyl-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 139386448) has the molecular formula C29H25ClF2N4O3S2 and a molecular weight of 615.13 g/mol. Its IUPAC name is N-[3-[5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]sulfanyl-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]sulfanyl-2,4-difluorophenyl]propane-1-sulfonamide
• PubChem CID: 139386448
• Molecular Formula: C29H25ClF2N4O3S2
• Molecular Weight: 615.13 g/mol
• Exact Mass: 614.10
• IUPAC Name: N-[3-[5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]sulfanyl-2,4-difluorophenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(Sc2nn(Cc3ccc(OC)cc3)c3ncc(-c4ccc(Cl)cc4)cc23)c1F
• InChI: InChI=1S/C29H25ClF2N4O3S2/c1-3-14-41(37,38)35-25-13-12-24(31)27(26(25)32)40-29-23-15-20(19-6-8-21(30)9-7-19)16-33-28(23)36(34-29)17-18-4-10-22(39-2)11-5-18/h4-13,15-16,35H,3,14,17H2,1-2H3
• InChIKey: HUJRGOHFHZBGMK-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.13
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]sulfanyl-2,4-difluorophenyl]propane-1-sulfonamide?

The IUPAC name of N-[3-[5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]sulfanyl-2,4-difluorophenyl]propane-1-sulfonamide (CID 139386448) is N-[3-[5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]sulfanyl-2,4-difluorophenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[3-[5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]sulfanyl-2,4-difluorophenyl]propane-1-sulfonamide?

The canonical SMILES for N-[3-[5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]sulfanyl-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(Sc2nn(Cc3ccc(OC)cc3)c3ncc(-c4ccc(Cl)cc4)cc23)c1F.

What is the InChIKey of N-[3-[5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]sulfanyl-2,4-difluorophenyl]propane-1-sulfonamide?

The InChIKey is HUJRGOHFHZBGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF2N4O3S2/c1-3-14-41(37,38)35-25-13-12-24(31)27(26(25)32)40-29-23-15-20(19-6-8-21(30)9-7-19)16-33-28(23)36(34-29)17-18-4-10-22(39-2)11-5-18/h4-13,15-16,35H,3,14,17H2,1-2H3.

What are the key properties of N-[3-[5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]sulfanyl-2,4-difluorophenyl]propane-1-sulfonamide?

N-[3-[5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]sulfanyl-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 615.13 g/mol, XLogP of 7.39, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]sulfanyl-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 139386448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).