N-[(2S)-2-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide

C23H26F2N4O3S — CID 118513520

IUPACN-[(2S)-2-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCc1noc(C)c1C(=O)C[C@](C)(NS(=O)C(C)(C)C)c1cc(-c2cncnc2)c(F)cc1F
InChIInChI=1S/C23H26F2N4O3S/c1-13-21(14(2)32-28-13)20(30)9-23(6,29-33(31)22(3,4)5)17-7-16(18(24)8-19(17)25)15-10-26-12-27-11-15/h7-8,10-12,29H,9H2,1-6H3/t23-,33?/m0/s1
InChIKeyNOEDMLNKRKKUKC-SBYCOZGSSA-N
MW476.55 g/mol
LogP4.57
Rot. Bonds7

About N-[(2S)-2-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide

N-[(2S)-2-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 118513520) has the molecular formula C23H26F2N4O3S and a molecular weight of 476.55 g/mol. Its IUPAC name is N-[(2S)-2-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(2S)-2-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID118513520
Molecular FormulaC23H26F2N4O3S
Molecular Weight476.55 g/mol
Exact Mass476.17
IUPAC NameN-[(2S)-2-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCc1noc(C)c1C(=O)C[C@](C)(NS(=O)C(C)(C)C)c1cc(-c2cncnc2)c(F)cc1F
InChIInChI=1S/C23H26F2N4O3S/c1-13-21(14(2)32-28-13)20(30)9-23(6,29-33(31)22(3,4)5)17-7-16(18(24)8-19(17)25)15-10-26-12-27-11-15/h7-8,10-12,29H,9H2,1-6H3/t23-,33?/m0/s1
InChIKeyNOEDMLNKRKKUKC-SBYCOZGSSA-N
XLogP4.57
TPSA97.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(2S)-2-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide (CID 118513520) is N-[(2S)-2-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(2S)-2-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(2S)-2-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide is Cc1noc(C)c1C(=O)C[C@](C)(NS(=O)C(C)(C)C)c1cc(-c2cncnc2)c(F)cc1F.
What is the InChIKey of N-[(2S)-2-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is NOEDMLNKRKKUKC-SBYCOZGSSA-N. The full InChI is InChI=1S/C23H26F2N4O3S/c1-13-21(14(2)32-28-13)20(30)9-23(6,29-33(31)22(3,4)5)17-7-16(18(24)8-19(17)25)15-10-26-12-27-11-15/h7-8,10-12,29H,9H2,1-6H3/t23-,33?/m0/s1.
What are the key properties of N-[(2S)-2-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
N-[(2S)-2-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 476.55 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 118513520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).