6-[deuterio(difluoro)methyl]-8-[(1S,2S,5R)-2-fluoro-5-hydroxycyclohexyl]-2-[(3,3,5,5-tetradeuterio-1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one

C20H26F3N5O4S — CID 169009251

IUPAC6-[deuterio(difluoro)methyl]-8-[(1S,2S,5R)-2-fluoro-5-hydroxycyclohexyl]-2-[(3,3,5,5-tetradeuterio-1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
SMILES[2H]C(F)(F)c1cc2cnc(NC3C([2H])([2H])CN(S(C)(=O)=O)CC3([2H])[2H])nc2n([C@H]2C[C@H](O)CC[C@@H]2F)c1=O
InChIInChI=1S/C20H26F3N5O4S/c1-33(31,32)27-6-4-12(5-7-27)25-20-24-10-11-8-14(17(22)23)19(30)28(18(11)26-20)16-9-13(29)2-3-15(16)21/h8,10,12-13,15-17,29H,2-7,9H2,1H3,(H,24,25,26)/t13-,15+,16+/m1/s1/i4D2,5D2,17D
InChIKeyDDJJYBCITPAOOE-QNTICZMLSA-N
MW494.55 g/mol
LogP1.99
Rot. Bonds5

About 6-[deuterio(difluoro)methyl]-8-[(1S,2S,5R)-2-fluoro-5-hydroxycyclohexyl]-2-[(3,3,5,5-tetradeuterio-1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one

6-[deuterio(difluoro)methyl]-8-[(1S,2S,5R)-2-fluoro-5-hydroxycyclohexyl]-2-[(3,3,5,5-tetradeuterio-1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 169009251) has the molecular formula C20H26F3N5O4S and a molecular weight of 494.55 g/mol. Its IUPAC name is 6-[deuterio(difluoro)methyl]-8-[(1S,2S,5R)-2-fluoro-5-hydroxycyclohexyl]-2-[(3,3,5,5-tetradeuterio-1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[deuterio(difluoro)methyl]-8-[(1S,2S,5R)-2-fluoro-5-hydroxycyclohexyl]-2-[(3,3,5,5-tetradeuterio-1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID169009251
Molecular FormulaC20H26F3N5O4S
Molecular Weight494.55 g/mol
Exact Mass494.20
IUPAC Name6-[deuterio(difluoro)methyl]-8-[(1S,2S,5R)-2-fluoro-5-hydroxycyclohexyl]-2-[(3,3,5,5-tetradeuterio-1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
SMILES[2H]C(F)(F)c1cc2cnc(NC3C([2H])([2H])CN(S(C)(=O)=O)CC3([2H])[2H])nc2n([C@H]2C[C@H](O)CC[C@@H]2F)c1=O
InChIInChI=1S/C20H26F3N5O4S/c1-33(31,32)27-6-4-12(5-7-27)25-20-24-10-11-8-14(17(22)23)19(30)28(18(11)26-20)16-9-13(29)2-3-15(16)21/h8,10,12-13,15-17,29H,2-7,9H2,1H3,(H,24,25,26)/t13-,15+,16+/m1/s1/i4D2,5D2,17D
InChIKeyDDJJYBCITPAOOE-QNTICZMLSA-N
XLogP1.99
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[deuterio(difluoro)methyl]-8-[(1S,2S,5R)-2-fluoro-5-hydroxycyclohexyl]-2-[(3,3,5,5-tetradeuterio-1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[deuterio(difluoro)methyl]-8-[(1S,2S,5R)-2-fluoro-5-hydroxycyclohexyl]-2-[(3,3,5,5-tetradeuterio-1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-[deuterio(difluoro)methyl]-8-[(1S,2S,5R)-2-fluoro-5-hydroxycyclohexyl]-2-[(3,3,5,5-tetradeuterio-1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one (CID 169009251) is 6-[deuterio(difluoro)methyl]-8-[(1S,2S,5R)-2-fluoro-5-hydroxycyclohexyl]-2-[(3,3,5,5-tetradeuterio-1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[deuterio(difluoro)methyl]-8-[(1S,2S,5R)-2-fluoro-5-hydroxycyclohexyl]-2-[(3,3,5,5-tetradeuterio-1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[deuterio(difluoro)methyl]-8-[(1S,2S,5R)-2-fluoro-5-hydroxycyclohexyl]-2-[(3,3,5,5-tetradeuterio-1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one is [2H]C(F)(F)c1cc2cnc(NC3C([2H])([2H])CN(S(C)(=O)=O)CC3([2H])[2H])nc2n([C@H]2C[C@H](O)CC[C@@H]2F)c1=O.
What is the InChIKey of 6-[deuterio(difluoro)methyl]-8-[(1S,2S,5R)-2-fluoro-5-hydroxycyclohexyl]-2-[(3,3,5,5-tetradeuterio-1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is DDJJYBCITPAOOE-QNTICZMLSA-N. The full InChI is InChI=1S/C20H26F3N5O4S/c1-33(31,32)27-6-4-12(5-7-27)25-20-24-10-11-8-14(17(22)23)19(30)28(18(11)26-20)16-9-13(29)2-3-15(16)21/h8,10,12-13,15-17,29H,2-7,9H2,1H3,(H,24,25,26)/t13-,15+,16+/m1/s1/i4D2,5D2,17D.
What are the key properties of 6-[deuterio(difluoro)methyl]-8-[(1S,2S,5R)-2-fluoro-5-hydroxycyclohexyl]-2-[(3,3,5,5-tetradeuterio-1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
6-[deuterio(difluoro)methyl]-8-[(1S,2S,5R)-2-fluoro-5-hydroxycyclohexyl]-2-[(3,3,5,5-tetradeuterio-1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 494.55 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[deuterio(difluoro)methyl]-8-[(1S,2S,5R)-2-fluoro-5-hydroxycyclohexyl]-2-[(3,3,5,5-tetradeuterio-1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 169009251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).