6-(difluoromethyl)-8-[[6-[2-fluoro-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]-2-methyl-3-pyridinyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one

C29H28F3N9O5S2 — CID 164925824

IUPAC6-(difluoromethyl)-8-[[6-[2-fluoro-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]-2-methyl-3-pyridinyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1nc(-c2cc(S(=O)(=O)n3cncn3)ccc2F)ccc1Cn1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIInChI=1S/C29H28F3N9O5S2/c1-17-18(3-6-25(36-17)22-12-21(4-5-24(22)30)48(45,46)41-16-33-15-35-41)14-40-27-19(11-23(26(31)32)28(40)42)13-34-29(38-27)37-20-7-9-39(10-8-20)47(2,43)44/h3-6,11-13,15-16,20,26H,7-10,14H2,1-2H3,(H,34,37,38)
InChIKeySPGOBQNLZICGQH-UHFFFAOYSA-N
MW703.73 g/mol
LogP2.95
Rot. Bonds9

About 6-(difluoromethyl)-8-[[6-[2-fluoro-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]-2-methyl-3-pyridinyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one

6-(difluoromethyl)-8-[[6-[2-fluoro-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]-2-methyl-3-pyridinyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 164925824) has the molecular formula C29H28F3N9O5S2 and a molecular weight of 703.73 g/mol. Its IUPAC name is 6-(difluoromethyl)-8-[[6-[2-fluoro-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]-2-methyl-3-pyridinyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(difluoromethyl)-8-[[6-[2-fluoro-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]-2-methyl-3-pyridinyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID164925824
Molecular FormulaC29H28F3N9O5S2
Molecular Weight703.73 g/mol
Exact Mass703.16
IUPAC Name6-(difluoromethyl)-8-[[6-[2-fluoro-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]-2-methyl-3-pyridinyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1nc(-c2cc(S(=O)(=O)n3cncn3)ccc2F)ccc1Cn1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIInChI=1S/C29H28F3N9O5S2/c1-17-18(3-6-25(36-17)22-12-21(4-5-24(22)30)48(45,46)41-16-33-15-35-41)14-40-27-19(11-23(26(31)32)28(40)42)13-34-29(38-27)37-20-7-9-39(10-8-20)47(2,43)44/h3-6,11-13,15-16,20,26H,7-10,14H2,1-2H3,(H,34,37,38)
InChIKeySPGOBQNLZICGQH-UHFFFAOYSA-N
XLogP2.95
TPSA174.93 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.73
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 6-(difluoromethyl)-8-[[6-[2-fluoro-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]-2-methyl-3-pyridinyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-8-[[6-[2-fluoro-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]-2-methyl-3-pyridinyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(difluoromethyl)-8-[[6-[2-fluoro-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]-2-methyl-3-pyridinyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one (CID 164925824) is 6-(difluoromethyl)-8-[[6-[2-fluoro-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]-2-methyl-3-pyridinyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(difluoromethyl)-8-[[6-[2-fluoro-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]-2-methyl-3-pyridinyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(difluoromethyl)-8-[[6-[2-fluoro-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]-2-methyl-3-pyridinyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one is Cc1nc(-c2cc(S(=O)(=O)n3cncn3)ccc2F)ccc1Cn1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21.
What is the InChIKey of 6-(difluoromethyl)-8-[[6-[2-fluoro-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]-2-methyl-3-pyridinyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is SPGOBQNLZICGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N9O5S2/c1-17-18(3-6-25(36-17)22-12-21(4-5-24(22)30)48(45,46)41-16-33-15-35-41)14-40-27-19(11-23(26(31)32)28(40)42)13-34-29(38-27)37-20-7-9-39(10-8-20)47(2,43)44/h3-6,11-13,15-16,20,26H,7-10,14H2,1-2H3,(H,34,37,38).
What are the key properties of 6-(difluoromethyl)-8-[[6-[2-fluoro-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]-2-methyl-3-pyridinyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
6-(difluoromethyl)-8-[[6-[2-fluoro-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]-2-methyl-3-pyridinyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 703.73 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-8-[[6-[2-fluoro-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]-2-methyl-3-pyridinyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 164925824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).