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

C33H38F2N6O5 — CID 15512650

IUPACmethyl (4S)-3-[4-[[[1-(2-cyanophenyl)piperidin-4-yl]amino]methyl]piperidine-1-carbonyl]-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)N2CCC(CNC3CCN(c4ccccc4C#N)CC3)CC2)C(=O)N1
InChIInChI=1S/C33H38F2N6O5/c1-45-20-27-29(31(42)46-2)30(22-7-8-25(34)26(35)17-22)41(32(43)38-27)33(44)40-13-9-21(10-14-40)19-37-24-11-15-39(16-12-24)28-6-4-3-5-23(28)18-36/h3-8,17,21,24,30,37H,9-16,19-20H2,1-2H3,(H,38,43)/t30-/m0/s1
InChIKeyJTSORMVUCTZDEK-PMERELPUSA-N
MW636.70 g/mol
LogP4.07
Rot. Bonds8

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

methyl (4S)-3-[4-[[[1-(2-cyanophenyl)piperidin-4-yl]amino]methyl]piperidine-1-carbonyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 15512650) has the molecular formula C33H38F2N6O5 and a molecular weight of 636.70 g/mol. Its IUPAC name is methyl (4S)-3-[4-[[[1-(2-cyanophenyl)piperidin-4-yl]amino]methyl]piperidine-1-carbonyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-3-[4-[[[1-(2-cyanophenyl)piperidin-4-yl]amino]methyl]piperidine-1-carbonyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
PubChem CID15512650
Molecular FormulaC33H38F2N6O5
Molecular Weight636.70 g/mol
Exact Mass636.29
IUPAC Namemethyl (4S)-3-[4-[[[1-(2-cyanophenyl)piperidin-4-yl]amino]methyl]piperidine-1-carbonyl]-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)N2CCC(CNC3CCN(c4ccccc4C#N)CC3)CC2)C(=O)N1
InChIInChI=1S/C33H38F2N6O5/c1-45-20-27-29(31(42)46-2)30(22-7-8-25(34)26(35)17-22)41(32(43)38-27)33(44)40-13-9-21(10-14-40)19-37-24-11-15-39(16-12-24)28-6-4-3-5-23(28)18-36/h3-8,17,21,24,30,37H,9-16,19-20H2,1-2H3,(H,38,43)/t30-/m0/s1
InChIKeyJTSORMVUCTZDEK-PMERELPUSA-N
XLogP4.07
TPSA127.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.70
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (4S)-3-[4-[[[1-(2-cyanophenyl)piperidin-4-yl]amino]methyl]piperidine-1-carbonyl]-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-[4-[[[1-(2-cyanophenyl)piperidin-4-yl]amino]methyl]piperidine-1-carbonyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-3-[4-[[[1-(2-cyanophenyl)piperidin-4-yl]amino]methyl]piperidine-1-carbonyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 15512650) is methyl (4S)-3-[4-[[[1-(2-cyanophenyl)piperidin-4-yl]amino]methyl]piperidine-1-carbonyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-3-[4-[[[1-(2-cyanophenyl)piperidin-4-yl]amino]methyl]piperidine-1-carbonyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-3-[4-[[[1-(2-cyanophenyl)piperidin-4-yl]amino]methyl]piperidine-1-carbonyl]-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)N2CCC(CNC3CCN(c4ccccc4C#N)CC3)CC2)C(=O)N1.
What is the InChIKey of methyl (4S)-3-[4-[[[1-(2-cyanophenyl)piperidin-4-yl]amino]methyl]piperidine-1-carbonyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is JTSORMVUCTZDEK-PMERELPUSA-N. The full InChI is InChI=1S/C33H38F2N6O5/c1-45-20-27-29(31(42)46-2)30(22-7-8-25(34)26(35)17-22)41(32(43)38-27)33(44)40-13-9-21(10-14-40)19-37-24-11-15-39(16-12-24)28-6-4-3-5-23(28)18-36/h3-8,17,21,24,30,37H,9-16,19-20H2,1-2H3,(H,38,43)/t30-/m0/s1.
What are the key properties of methyl (4S)-3-[4-[[[1-(2-cyanophenyl)piperidin-4-yl]amino]methyl]piperidine-1-carbonyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
methyl (4S)-3-[4-[[[1-(2-cyanophenyl)piperidin-4-yl]amino]methyl]piperidine-1-carbonyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 636.70 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-3-[4-[[[1-(2-cyanophenyl)piperidin-4-yl]amino]methyl]piperidine-1-carbonyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 15512650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).