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

C29H31F3N6O5 — CID 59885555

IUPACmethyl (4S)-3-[2-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)NCCNC2CCN(c3ccc(F)cc3C#N)CC2)C(=O)N1
InChIInChI=1S/C29H31F3N6O5/c1-42-16-23-25(27(39)43-2)26(17-3-5-21(31)22(32)14-17)38(29(41)36-23)28(40)35-10-9-34-20-7-11-37(12-8-20)24-6-4-19(30)13-18(24)15-33/h3-6,13-14,20,26,34H,7-12,16H2,1-2H3,(H,35,40)(H,36,41)/t26-/m0/s1
InChIKeyZNMHSMYPXAVAPB-SANMLTNESA-N
MW600.60 g/mol
LogP3.08
Rot. Bonds9

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

methyl (4S)-3-[2-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 59885555) has the molecular formula C29H31F3N6O5 and a molecular weight of 600.60 g/mol. Its IUPAC name is methyl (4S)-3-[2-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-3-[2-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
PubChem CID59885555
Molecular FormulaC29H31F3N6O5
Molecular Weight600.60 g/mol
Exact Mass600.23
IUPAC Namemethyl (4S)-3-[2-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)NCCNC2CCN(c3ccc(F)cc3C#N)CC2)C(=O)N1
InChIInChI=1S/C29H31F3N6O5/c1-42-16-23-25(27(39)43-2)26(17-3-5-21(31)22(32)14-17)38(29(41)36-23)28(40)35-10-9-34-20-7-11-37(12-8-20)24-6-4-19(30)13-18(24)15-33/h3-6,13-14,20,26,34H,7-12,16H2,1-2H3,(H,35,40)(H,36,41)/t26-/m0/s1
InChIKeyZNMHSMYPXAVAPB-SANMLTNESA-N
XLogP3.08
TPSA136.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.60
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-3-[2-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-3-[2-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 59885555) is methyl (4S)-3-[2-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-3-[2-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-3-[2-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)NCCNC2CCN(c3ccc(F)cc3C#N)CC2)C(=O)N1.
What is the InChIKey of methyl (4S)-3-[2-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is ZNMHSMYPXAVAPB-SANMLTNESA-N. The full InChI is InChI=1S/C29H31F3N6O5/c1-42-16-23-25(27(39)43-2)26(17-3-5-21(31)22(32)14-17)38(29(41)36-23)28(40)35-10-9-34-20-7-11-37(12-8-20)24-6-4-19(30)13-18(24)15-33/h3-6,13-14,20,26,34H,7-12,16H2,1-2H3,(H,35,40)(H,36,41)/t26-/m0/s1.
What are the key properties of methyl (4S)-3-[2-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
methyl (4S)-3-[2-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 600.60 g/mol, XLogP of 3.08, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-3-[2-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 59885555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).