methyl (4S)-4-(3,4-difluorophenyl)-3-[[(3R)-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C30H35F2N5O6 — CID 15463428

IUPACmethyl (4S)-4-(3,4-difluorophenyl)-3-[[(3R)-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@@H]2CCN(C3CCC(O)(c4ccccn4)CC3)C2)C(=O)N1
InChIInChI=1S/C30H35F2N5O6/c1-42-17-23-25(27(38)43-2)26(18-6-7-21(31)22(32)15-18)37(29(40)35-23)28(39)34-19-10-14-36(16-19)20-8-11-30(41,12-9-20)24-5-3-4-13-33-24/h3-7,13,15,19-20,26,41H,8-12,14,16-17H2,1-2H3,(H,34,39)(H,35,40)/t19-,20?,26+,30?/m1/s1
InChIKeyQVCFUQWMZAEHEO-YWGBZSMLSA-N
MW599.64 g/mol
LogP3.11
Rot. Bonds7

About methyl (4S)-4-(3,4-difluorophenyl)-3-[[(3R)-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

methyl (4S)-4-(3,4-difluorophenyl)-3-[[(3R)-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 15463428) has the molecular formula C30H35F2N5O6 and a molecular weight of 599.64 g/mol. Its IUPAC name is methyl (4S)-4-(3,4-difluorophenyl)-3-[[(3R)-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(3,4-difluorophenyl)-3-[[(3R)-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
PubChem CID15463428
Molecular FormulaC30H35F2N5O6
Molecular Weight599.64 g/mol
Exact Mass599.26
IUPAC Namemethyl (4S)-4-(3,4-difluorophenyl)-3-[[(3R)-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@@H]2CCN(C3CCC(O)(c4ccccn4)CC3)C2)C(=O)N1
InChIInChI=1S/C30H35F2N5O6/c1-42-17-23-25(27(38)43-2)26(18-6-7-21(31)22(32)15-18)37(29(40)35-23)28(39)34-19-10-14-36(16-19)20-8-11-30(41,12-9-20)24-5-3-4-13-33-24/h3-7,13,15,19-20,26,41H,8-12,14,16-17H2,1-2H3,(H,34,39)(H,35,40)/t19-,20?,26+,30?/m1/s1
InChIKeyQVCFUQWMZAEHEO-YWGBZSMLSA-N
XLogP3.11
TPSA133.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.64
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl (4S)-4-(3,4-difluorophenyl)-3-[[(3R)-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-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)-4-(3,4-difluorophenyl)-3-[[(3R)-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-4-(3,4-difluorophenyl)-3-[[(3R)-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 15463428) is methyl (4S)-4-(3,4-difluorophenyl)-3-[[(3R)-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-4-(3,4-difluorophenyl)-3-[[(3R)-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-4-(3,4-difluorophenyl)-3-[[(3R)-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-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)N[C@@H]2CCN(C3CCC(O)(c4ccccn4)CC3)C2)C(=O)N1.
What is the InChIKey of methyl (4S)-4-(3,4-difluorophenyl)-3-[[(3R)-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is QVCFUQWMZAEHEO-YWGBZSMLSA-N. The full InChI is InChI=1S/C30H35F2N5O6/c1-42-17-23-25(27(38)43-2)26(18-6-7-21(31)22(32)15-18)37(29(40)35-23)28(39)34-19-10-14-36(16-19)20-8-11-30(41,12-9-20)24-5-3-4-13-33-24/h3-7,13,15,19-20,26,41H,8-12,14,16-17H2,1-2H3,(H,34,39)(H,35,40)/t19-,20?,26+,30?/m1/s1.
What are the key properties of methyl (4S)-4-(3,4-difluorophenyl)-3-[[(3R)-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
methyl (4S)-4-(3,4-difluorophenyl)-3-[[(3R)-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 599.64 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(3,4-difluorophenyl)-3-[[(3R)-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 15463428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).