methyl 4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(2-fluorophenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C31H35F3N4O5 — CID 54402793

About methyl 4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(2-fluorophenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(2-fluorophenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 54402793) has the molecular formula C31H35F3N4O5 and a molecular weight of 600.64 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(2-fluorophenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(2-fluorophenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 54402793
• Molecular Formula: C31H35F3N4O5
• Molecular Weight: 600.64 g/mol
• Exact Mass: 600.26
• IUPAC Name: methyl 4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(2-fluorophenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)N[C@@H]2CCN(C3CCC(c4ccccc4F)CC3)C2)C(=O)N1
• InChI: InChI=1S/C31H35F3N4O5/c1-42-17-26-27(29(39)43-2)28(19-9-12-24(33)25(34)15-19)38(31(41)36-26)30(40)35-20-13-14-37(16-20)21-10-7-18(8-11-21)22-5-3-4-6-23(22)32/h3-6,9,12,15,18,20-21,28H,7-8,10-11,13-14,16-17H2,1-2H3,(H,35,40)(H,36,41)/t18?,20-,21?,28?/m1/s1
• InChIKey: VOPRHKDFCMPEIC-CWFAPCKJSA-N
• XLogP: 4.75
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.64
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(2-fluorophenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(2-fluorophenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 54402793) is methyl 4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(2-fluorophenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl 4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(2-fluorophenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(2-fluorophenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)N[C@@H]2CCN(C3CCC(c4ccccc4F)CC3)C2)C(=O)N1.

What is the InChIKey of methyl 4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(2-fluorophenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is VOPRHKDFCMPEIC-CWFAPCKJSA-N. The full InChI is InChI=1S/C31H35F3N4O5/c1-42-17-26-27(29(39)43-2)28(19-9-12-24(33)25(34)15-19)38(31(41)36-26)30(40)35-20-13-14-37(16-20)21-10-7-18(8-11-21)22-5-3-4-6-23(22)32/h3-6,9,12,15,18,20-21,28H,7-8,10-11,13-14,16-17H2,1-2H3,(H,35,40)(H,36,41)/t18?,20-,21?,28?/m1/s1.

What are the key properties of methyl 4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(2-fluorophenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

methyl 4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(2-fluorophenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 600.64 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(2-fluorophenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 54402793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).