methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-(2-methylsulfonylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C29H35F2N5O7S — CID 70170042

IUPACmethyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-(2-methylsulfonylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)NCCNC2CCN(c3ccccc3S(C)(=O)=O)CC2)C(=O)N1
InChIInChI=1S/C29H35F2N5O7S/c1-42-17-22-25(27(37)43-2)26(18-8-9-20(30)21(31)16-18)36(29(39)34-22)28(38)33-13-12-32-19-10-14-35(15-11-19)23-6-4-5-7-24(23)44(3,40)41/h4-9,16,19,26,32H,10-15,17H2,1-3H3,(H,33,38)(H,34,39)/t26-/m0/s1
InChIKeyIMNHWHALIBMJGO-SANMLTNESA-N
MW635.69 g/mol
LogP2.48
Rot. Bonds10

About methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-(2-methylsulfonylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate

methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-(2-methylsulfonylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 70170042) has the molecular formula C29H35F2N5O7S and a molecular weight of 635.69 g/mol. Its IUPAC name is methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-(2-methylsulfonylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-(2-methylsulfonylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
PubChem CID70170042
Molecular FormulaC29H35F2N5O7S
Molecular Weight635.69 g/mol
Exact Mass635.22
IUPAC Namemethyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-(2-methylsulfonylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)NCCNC2CCN(c3ccccc3S(C)(=O)=O)CC2)C(=O)N1
InChIInChI=1S/C29H35F2N5O7S/c1-42-17-22-25(27(37)43-2)26(18-8-9-20(30)21(31)16-18)36(29(39)34-22)28(38)33-13-12-32-19-10-14-35(15-11-19)23-6-4-5-7-24(23)44(3,40)41/h4-9,16,19,26,32H,10-15,17H2,1-3H3,(H,33,38)(H,34,39)/t26-/m0/s1
InChIKeyIMNHWHALIBMJGO-SANMLTNESA-N
XLogP2.48
TPSA146.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.69
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-(2-methylsulfonylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-(2-methylsulfonylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-(2-methylsulfonylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 70170042) is methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-(2-methylsulfonylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-(2-methylsulfonylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-(2-methylsulfonylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate is COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)NCCNC2CCN(c3ccccc3S(C)(=O)=O)CC2)C(=O)N1.
What is the InChIKey of methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-(2-methylsulfonylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is IMNHWHALIBMJGO-SANMLTNESA-N. The full InChI is InChI=1S/C29H35F2N5O7S/c1-42-17-22-25(27(37)43-2)26(18-8-9-20(30)21(31)16-18)36(29(39)34-22)28(38)33-13-12-32-19-10-14-35(15-11-19)23-6-4-5-7-24(23)44(3,40)41/h4-9,16,19,26,32H,10-15,17H2,1-3H3,(H,33,38)(H,34,39)/t26-/m0/s1.
What are the key properties of methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-(2-methylsulfonylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-(2-methylsulfonylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 635.69 g/mol, XLogP of 2.48, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-(2-methylsulfonylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 70170042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).