5-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-2-methylsulfinyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylpentanamide

C23H26ClF3N4O4S — CID 166985863

IUPAC5-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-2-methylsulfinyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylpentanamide
SMILESCNC(=O)CCCCn1c(S(C)=O)nc2c(c1=O)C[C@@H](C)N(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)C2
InChIInChI=1S/C23H26ClF3N4O4S/c1-13-10-15-18(12-31(13)20(33)14-7-8-17(24)16(11-14)23(25,26)27)29-22(36(3)35)30(21(15)34)9-5-4-6-19(32)28-2/h7-8,11,13H,4-6,9-10,12H2,1-3H3,(H,28,32)/t13-,36?/m1/s1
InChIKeyYRHPWHVTSCOVQY-OYDRJWEHSA-N
MW547.00 g/mol
LogP3.16
Rot. Bonds7

About 5-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-2-methylsulfinyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylpentanamide

5-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-2-methylsulfinyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylpentanamide (PubChem CID 166985863) has the molecular formula C23H26ClF3N4O4S and a molecular weight of 547.00 g/mol. Its IUPAC name is 5-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-2-methylsulfinyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylpentanamide.

Molecular Properties

Compound Name5-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-2-methylsulfinyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylpentanamide
PubChem CID166985863
Molecular FormulaC23H26ClF3N4O4S
Molecular Weight547.00 g/mol
Exact Mass546.13
IUPAC Name5-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-2-methylsulfinyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylpentanamide
SMILESCNC(=O)CCCCn1c(S(C)=O)nc2c(c1=O)C[C@@H](C)N(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)C2
InChIInChI=1S/C23H26ClF3N4O4S/c1-13-10-15-18(12-31(13)20(33)14-7-8-17(24)16(11-14)23(25,26)27)29-22(36(3)35)30(21(15)34)9-5-4-6-19(32)28-2/h7-8,11,13H,4-6,9-10,12H2,1-3H3,(H,28,32)/t13-,36?/m1/s1
InChIKeyYRHPWHVTSCOVQY-OYDRJWEHSA-N
XLogP3.16
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.00
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-2-methylsulfinyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylpentanamide?
The IUPAC name of 5-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-2-methylsulfinyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylpentanamide (CID 166985863) is 5-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-2-methylsulfinyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylpentanamide.
What is the SMILES notation for 5-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-2-methylsulfinyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylpentanamide?
The canonical SMILES for 5-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-2-methylsulfinyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylpentanamide is CNC(=O)CCCCn1c(S(C)=O)nc2c(c1=O)C[C@@H](C)N(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)C2.
What is the InChIKey of 5-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-2-methylsulfinyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylpentanamide?
The InChIKey is YRHPWHVTSCOVQY-OYDRJWEHSA-N. The full InChI is InChI=1S/C23H26ClF3N4O4S/c1-13-10-15-18(12-31(13)20(33)14-7-8-17(24)16(11-14)23(25,26)27)29-22(36(3)35)30(21(15)34)9-5-4-6-19(32)28-2/h7-8,11,13H,4-6,9-10,12H2,1-3H3,(H,28,32)/t13-,36?/m1/s1.
What are the key properties of 5-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-2-methylsulfinyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylpentanamide?
5-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-2-methylsulfinyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylpentanamide has a molecular weight of 547.00 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-2-methylsulfinyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylpentanamide is sourced from PubChem (CID 166985863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).