3-[6-[[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]pyridazin-3-yl]benzenesulfonamide

C25H26F2N8O5S2 — CID 164925999

IUPAC3-[6-[[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]pyridazin-3-yl]benzenesulfonamide
SMILESCS(=O)(=O)N1CCC(Nc2ncc3cc(C(F)F)c(=O)n(Cc4ccc(-c5cccc(S(N)(=O)=O)c5)nn4)c3n2)CC1
InChIInChI=1S/C25H26F2N8O5S2/c1-41(37,38)34-9-7-17(8-10-34)30-25-29-13-16-12-20(22(26)27)24(36)35(23(16)31-25)14-18-5-6-21(33-32-18)15-3-2-4-19(11-15)42(28,39)40/h2-6,11-13,17,22H,7-10,14H2,1H3,(H2,28,39,40)(H,29,30,31)
InChIKeyVQVMVPLQJNEBTM-UHFFFAOYSA-N
MW620.66 g/mol
LogP1.72
Rot. Bonds8

About 3-[6-[[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]pyridazin-3-yl]benzenesulfonamide

3-[6-[[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]pyridazin-3-yl]benzenesulfonamide (PubChem CID 164925999) has the molecular formula C25H26F2N8O5S2 and a molecular weight of 620.66 g/mol. Its IUPAC name is 3-[6-[[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]pyridazin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[6-[[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]pyridazin-3-yl]benzenesulfonamide
PubChem CID164925999
Molecular FormulaC25H26F2N8O5S2
Molecular Weight620.66 g/mol
Exact Mass620.14
IUPAC Name3-[6-[[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]pyridazin-3-yl]benzenesulfonamide
SMILESCS(=O)(=O)N1CCC(Nc2ncc3cc(C(F)F)c(=O)n(Cc4ccc(-c5cccc(S(N)(=O)=O)c5)nn4)c3n2)CC1
InChIInChI=1S/C25H26F2N8O5S2/c1-41(37,38)34-9-7-17(8-10-34)30-25-29-13-16-12-20(22(26)27)24(36)35(23(16)31-25)14-18-5-6-21(33-32-18)15-3-2-4-19(11-15)42(28,39)40/h2-6,11-13,17,22H,7-10,14H2,1H3,(H2,28,39,40)(H,29,30,31)
InChIKeyVQVMVPLQJNEBTM-UHFFFAOYSA-N
XLogP1.72
TPSA183.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.66
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-[6-[[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]pyridazin-3-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]pyridazin-3-yl]benzenesulfonamide?
The IUPAC name of 3-[6-[[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]pyridazin-3-yl]benzenesulfonamide (CID 164925999) is 3-[6-[[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]pyridazin-3-yl]benzenesulfonamide.
What is the SMILES notation for 3-[6-[[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]pyridazin-3-yl]benzenesulfonamide?
The canonical SMILES for 3-[6-[[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]pyridazin-3-yl]benzenesulfonamide is CS(=O)(=O)N1CCC(Nc2ncc3cc(C(F)F)c(=O)n(Cc4ccc(-c5cccc(S(N)(=O)=O)c5)nn4)c3n2)CC1.
What is the InChIKey of 3-[6-[[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]pyridazin-3-yl]benzenesulfonamide?
The InChIKey is VQVMVPLQJNEBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N8O5S2/c1-41(37,38)34-9-7-17(8-10-34)30-25-29-13-16-12-20(22(26)27)24(36)35(23(16)31-25)14-18-5-6-21(33-32-18)15-3-2-4-19(11-15)42(28,39)40/h2-6,11-13,17,22H,7-10,14H2,1H3,(H2,28,39,40)(H,29,30,31).
What are the key properties of 3-[6-[[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]pyridazin-3-yl]benzenesulfonamide?
3-[6-[[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]pyridazin-3-yl]benzenesulfonamide has a molecular weight of 620.66 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]pyridazin-3-yl]benzenesulfonamide is sourced from PubChem (CID 164925999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).