6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[(2E)-2-[(3-phenyl-1,2,4-triazol-1-yl)sulfonylmethylidene]cyclopentyl]pyrido[2,3-d]pyrimidin-7-one

C28H30F2N8O5S2 — CID 164925494

IUPAC6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[(2E)-2-[(3-phenyl-1,2,4-triazol-1-yl)sulfonylmethylidene]cyclopentyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCS(=O)(=O)N1CCC(Nc2ncc3cc(C(F)F)c(=O)n(C4CCC/C4=C\S(=O)(=O)n4cnc(-c5ccccc5)n4)c3n2)CC1
InChIInChI=1S/C28H30F2N8O5S2/c1-44(40,41)36-12-10-21(11-13-36)33-28-31-15-20-14-22(24(29)30)27(39)38(26(20)34-28)23-9-5-8-19(23)16-45(42,43)37-17-32-25(35-37)18-6-3-2-4-7-18/h2-4,6-7,14-17,21,23-24H,5,8-13H2,1H3,(H,31,33,34)/b19-16+
InChIKeyQKQWUZTVPTWPLE-KNTRCKAVSA-N
MW660.73 g/mol
LogP3.31
Rot. Bonds8

About 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[(2E)-2-[(3-phenyl-1,2,4-triazol-1-yl)sulfonylmethylidene]cyclopentyl]pyrido[2,3-d]pyrimidin-7-one

6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[(2E)-2-[(3-phenyl-1,2,4-triazol-1-yl)sulfonylmethylidene]cyclopentyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 164925494) has the molecular formula C28H30F2N8O5S2 and a molecular weight of 660.73 g/mol. Its IUPAC name is 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[(2E)-2-[(3-phenyl-1,2,4-triazol-1-yl)sulfonylmethylidene]cyclopentyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[(2E)-2-[(3-phenyl-1,2,4-triazol-1-yl)sulfonylmethylidene]cyclopentyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID164925494
Molecular FormulaC28H30F2N8O5S2
Molecular Weight660.73 g/mol
Exact Mass660.17
IUPAC Name6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[(2E)-2-[(3-phenyl-1,2,4-triazol-1-yl)sulfonylmethylidene]cyclopentyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCS(=O)(=O)N1CCC(Nc2ncc3cc(C(F)F)c(=O)n(C4CCC/C4=C\S(=O)(=O)n4cnc(-c5ccccc5)n4)c3n2)CC1
InChIInChI=1S/C28H30F2N8O5S2/c1-44(40,41)36-12-10-21(11-13-36)33-28-31-15-20-14-22(24(29)30)27(39)38(26(20)34-28)23-9-5-8-19(23)16-45(42,43)37-17-32-25(35-37)18-6-3-2-4-7-18/h2-4,6-7,14-17,21,23-24H,5,8-13H2,1H3,(H,31,33,34)/b19-16+
InChIKeyQKQWUZTVPTWPLE-KNTRCKAVSA-N
XLogP3.31
TPSA162.04 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.73
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[(2E)-2-[(3-phenyl-1,2,4-triazol-1-yl)sulfonylmethylidene]cyclopentyl]pyrido[2,3-d]pyrimidin-7-one with MolForge

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CID 153634322
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CID 164925634
CID 164925634

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[(2E)-2-[(3-phenyl-1,2,4-triazol-1-yl)sulfonylmethylidene]cyclopentyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[(2E)-2-[(3-phenyl-1,2,4-triazol-1-yl)sulfonylmethylidene]cyclopentyl]pyrido[2,3-d]pyrimidin-7-one (CID 164925494) is 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[(2E)-2-[(3-phenyl-1,2,4-triazol-1-yl)sulfonylmethylidene]cyclopentyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[(2E)-2-[(3-phenyl-1,2,4-triazol-1-yl)sulfonylmethylidene]cyclopentyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[(2E)-2-[(3-phenyl-1,2,4-triazol-1-yl)sulfonylmethylidene]cyclopentyl]pyrido[2,3-d]pyrimidin-7-one is CS(=O)(=O)N1CCC(Nc2ncc3cc(C(F)F)c(=O)n(C4CCC/C4=C\S(=O)(=O)n4cnc(-c5ccccc5)n4)c3n2)CC1.
What is the InChIKey of 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[(2E)-2-[(3-phenyl-1,2,4-triazol-1-yl)sulfonylmethylidene]cyclopentyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is QKQWUZTVPTWPLE-KNTRCKAVSA-N. The full InChI is InChI=1S/C28H30F2N8O5S2/c1-44(40,41)36-12-10-21(11-13-36)33-28-31-15-20-14-22(24(29)30)27(39)38(26(20)34-28)23-9-5-8-19(23)16-45(42,43)37-17-32-25(35-37)18-6-3-2-4-7-18/h2-4,6-7,14-17,21,23-24H,5,8-13H2,1H3,(H,31,33,34)/b19-16+.
What are the key properties of 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[(2E)-2-[(3-phenyl-1,2,4-triazol-1-yl)sulfonylmethylidene]cyclopentyl]pyrido[2,3-d]pyrimidin-7-one?
6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[(2E)-2-[(3-phenyl-1,2,4-triazol-1-yl)sulfonylmethylidene]cyclopentyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 660.73 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[(2E)-2-[(3-phenyl-1,2,4-triazol-1-yl)sulfonylmethylidene]cyclopentyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 164925494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).