(5R)-N-(3,5-difluorophenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

C17H14F2N4O3S — CID 136860106

IUPAC(5R)-N-(3,5-difluorophenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESC=CCSc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1cc(F)cc(F)c1)CC(=O)N2
InChIInChI=1S/C17H14F2N4O3S/c1-2-3-27-17-22-14-13(16(26)23-17)11(7-12(24)21-14)15(25)20-10-5-8(18)4-9(19)6-10/h2,4-6,11H,1,3,7H2,(H,20,25)(H2,21,22,23,24,26)/t11-/m1/s1
InChIKeyLCIVIMNSSQIRLR-LLVKDONJSA-N
MW392.39 g/mol
LogP2.39
Rot. Bonds5

About (5R)-N-(3,5-difluorophenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

(5R)-N-(3,5-difluorophenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 136860106) has the molecular formula C17H14F2N4O3S and a molecular weight of 392.39 g/mol. Its IUPAC name is (5R)-N-(3,5-difluorophenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(5R)-N-(3,5-difluorophenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID136860106
Molecular FormulaC17H14F2N4O3S
Molecular Weight392.39 g/mol
Exact Mass392.08
IUPAC Name(5R)-N-(3,5-difluorophenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESC=CCSc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1cc(F)cc(F)c1)CC(=O)N2
InChIInChI=1S/C17H14F2N4O3S/c1-2-3-27-17-22-14-13(16(26)23-17)11(7-12(24)21-14)15(25)20-10-5-8(18)4-9(19)6-10/h2,4-6,11H,1,3,7H2,(H,20,25)(H2,21,22,23,24,26)/t11-/m1/s1
InChIKeyLCIVIMNSSQIRLR-LLVKDONJSA-N
XLogP2.39
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R)-N-(2,5-difluorophenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136860108
(5S)-N-(4-chlorophenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885091
(5R)-2-[(2-chlorophenyl)methylsulfanyl]-N-(3,5-difluorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885518
(5S)-N-(2-ethylphenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885108
N-(3-chloro-2-methylphenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986646
N-(4-fluorophenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986524
(5S)-N-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885225
(5S)-5-(4-fluorophenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557093
N-(2,4-difluorophenyl)-2-ethylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986559
2-ethylsulfanyl-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986539
(5S)-N-(3-bromophenyl)-2-ethylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136884909
(5R)-N-(2-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885409

Frequently Asked Questions

What is the IUPAC name of (5R)-N-(3,5-difluorophenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of (5R)-N-(3,5-difluorophenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 136860106) is (5R)-N-(3,5-difluorophenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for (5R)-N-(3,5-difluorophenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for (5R)-N-(3,5-difluorophenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is C=CCSc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1cc(F)cc(F)c1)CC(=O)N2.
What is the InChIKey of (5R)-N-(3,5-difluorophenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is LCIVIMNSSQIRLR-LLVKDONJSA-N. The full InChI is InChI=1S/C17H14F2N4O3S/c1-2-3-27-17-22-14-13(16(26)23-17)11(7-12(24)21-14)15(25)20-10-5-8(18)4-9(19)6-10/h2,4-6,11H,1,3,7H2,(H,20,25)(H2,21,22,23,24,26)/t11-/m1/s1.
What are the key properties of (5R)-N-(3,5-difluorophenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
(5R)-N-(3,5-difluorophenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 392.39 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-(3,5-difluorophenyl)-4,7-dioxo-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 136860106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).