methyl (4S)-4-(3,4-difluorophenyl)-3-[formyl-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-6-(methoxymethyl)-2-oxo-4H-pyrimidine-1-carboxylate

C28H33F2N5O5 — CID 57174558

About methyl (4S)-4-(3,4-difluorophenyl)-3-[formyl-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-6-(methoxymethyl)-2-oxo-4H-pyrimidine-1-carboxylate

methyl (4S)-4-(3,4-difluorophenyl)-3-[formyl-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-6-(methoxymethyl)-2-oxo-4H-pyrimidine-1-carboxylate (PubChem CID 57174558) has the molecular formula C28H33F2N5O5 and a molecular weight of 557.60 g/mol. Its IUPAC name is methyl (4S)-4-(3,4-difluorophenyl)-3-[formyl-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-6-(methoxymethyl)-2-oxo-4H-pyrimidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-4-(3,4-difluorophenyl)-3-[formyl-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-6-(methoxymethyl)-2-oxo-4H-pyrimidine-1-carboxylate
• PubChem CID: 57174558
• Molecular Formula: C28H33F2N5O5
• Molecular Weight: 557.60 g/mol
• Exact Mass: 557.24
• IUPAC Name: methyl (4S)-4-(3,4-difluorophenyl)-3-[formyl-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-6-(methoxymethyl)-2-oxo-4H-pyrimidine-1-carboxylate
• SMILES: COCC1=C[C@@H](c2ccc(F)c(F)c2)N(N(C=O)CCCN2CCC(c3ccccn3)CC2)C(=O)N1C(=O)OC
• InChI: InChI=1S/C28H33F2N5O5/c1-39-18-22-17-26(21-7-8-23(29)24(30)16-21)35(27(37)34(22)28(38)40-2)33(19-36)13-5-12-32-14-9-20(10-15-32)25-6-3-4-11-31-25/h3-4,6-8,11,16-17,19-20,26H,5,9-10,12-15,18H2,1-2H3/t26-/m0/s1
• InChIKey: DWKLKUMJNPIHHR-SANMLTNESA-N
• XLogP: 4.08
• TPSA: 95.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.60
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(3,4-difluorophenyl)-3-[formyl-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-6-(methoxymethyl)-2-oxo-4H-pyrimidine-1-carboxylate?

The IUPAC name of methyl (4S)-4-(3,4-difluorophenyl)-3-[formyl-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-6-(methoxymethyl)-2-oxo-4H-pyrimidine-1-carboxylate (CID 57174558) is methyl (4S)-4-(3,4-difluorophenyl)-3-[formyl-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-6-(methoxymethyl)-2-oxo-4H-pyrimidine-1-carboxylate.

What is the SMILES notation for methyl (4S)-4-(3,4-difluorophenyl)-3-[formyl-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-6-(methoxymethyl)-2-oxo-4H-pyrimidine-1-carboxylate?

The canonical SMILES for methyl (4S)-4-(3,4-difluorophenyl)-3-[formyl-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-6-(methoxymethyl)-2-oxo-4H-pyrimidine-1-carboxylate is COCC1=C[C@@H](c2ccc(F)c(F)c2)N(N(C=O)CCCN2CCC(c3ccccn3)CC2)C(=O)N1C(=O)OC.

What is the InChIKey of methyl (4S)-4-(3,4-difluorophenyl)-3-[formyl-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-6-(methoxymethyl)-2-oxo-4H-pyrimidine-1-carboxylate?

The InChIKey is DWKLKUMJNPIHHR-SANMLTNESA-N. The full InChI is InChI=1S/C28H33F2N5O5/c1-39-18-22-17-26(21-7-8-23(29)24(30)16-21)35(27(37)34(22)28(38)40-2)33(19-36)13-5-12-32-14-9-20(10-15-32)25-6-3-4-11-31-25/h3-4,6-8,11,16-17,19-20,26H,5,9-10,12-15,18H2,1-2H3/t26-/m0/s1.

What are the key properties of methyl (4S)-4-(3,4-difluorophenyl)-3-[formyl-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-6-(methoxymethyl)-2-oxo-4H-pyrimidine-1-carboxylate?

methyl (4S)-4-(3,4-difluorophenyl)-3-[formyl-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-6-(methoxymethyl)-2-oxo-4H-pyrimidine-1-carboxylate has a molecular weight of 557.60 g/mol, XLogP of 4.08, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-4-(3,4-difluorophenyl)-3-[formyl-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-6-(methoxymethyl)-2-oxo-4H-pyrimidine-1-carboxylate is sourced from PubChem (CID 57174558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).