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

C29H35F2N7O6 — CID 70171386

IUPACmethyl (4S)-4-(3,4-difluorophenyl)-3-[2-[[2-[2-(2-formylhydrazinyl)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)NCCNC2CCNC(c3ccccc3NNC=O)C2)C(=O)N1
InChIInChI=1S/C29H35F2N7O6/c1-43-15-24-25(27(40)44-2)26(17-7-8-20(30)21(31)13-17)38(29(42)36-24)28(41)34-12-11-32-18-9-10-33-23(14-18)19-5-3-4-6-22(19)37-35-16-39/h3-8,13,16,18,23,26,32-33,37H,9-12,14-15H2,1-2H3,(H,34,41)(H,35,39)(H,36,42)/t18?,23?,26-/m0/s1
InChIKeyWPWQKRUOBHBZBP-RFWNFUFJSA-N
MW615.64 g/mol
LogP1.97
Rot. Bonds12

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

methyl (4S)-4-(3,4-difluorophenyl)-3-[2-[[2-[2-(2-formylhydrazinyl)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 70171386) has the molecular formula C29H35F2N7O6 and a molecular weight of 615.64 g/mol. Its IUPAC name is methyl (4S)-4-(3,4-difluorophenyl)-3-[2-[[2-[2-(2-formylhydrazinyl)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(3,4-difluorophenyl)-3-[2-[[2-[2-(2-formylhydrazinyl)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
PubChem CID70171386
Molecular FormulaC29H35F2N7O6
Molecular Weight615.64 g/mol
Exact Mass615.26
IUPAC Namemethyl (4S)-4-(3,4-difluorophenyl)-3-[2-[[2-[2-(2-formylhydrazinyl)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)NCCNC2CCNC(c3ccccc3NNC=O)C2)C(=O)N1
InChIInChI=1S/C29H35F2N7O6/c1-43-15-24-25(27(40)44-2)26(17-7-8-20(30)21(31)13-17)38(29(42)36-24)28(41)34-12-11-32-18-9-10-33-23(14-18)19-5-3-4-6-22(19)37-35-16-39/h3-8,13,16,18,23,26,32-33,37H,9-12,14-15H2,1-2H3,(H,34,41)(H,35,39)(H,36,42)/t18?,23?,26-/m0/s1
InChIKeyWPWQKRUOBHBZBP-RFWNFUFJSA-N
XLogP1.97
TPSA162.16 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.64
LogP ≤ 51.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(3,4-difluorophenyl)-3-[2-[[2-[2-(2-formylhydrazinyl)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-4-(3,4-difluorophenyl)-3-[2-[[2-[2-(2-formylhydrazinyl)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 70171386) is methyl (4S)-4-(3,4-difluorophenyl)-3-[2-[[2-[2-(2-formylhydrazinyl)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-4-(3,4-difluorophenyl)-3-[2-[[2-[2-(2-formylhydrazinyl)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-4-(3,4-difluorophenyl)-3-[2-[[2-[2-(2-formylhydrazinyl)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-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)NCCNC2CCNC(c3ccccc3NNC=O)C2)C(=O)N1.
What is the InChIKey of methyl (4S)-4-(3,4-difluorophenyl)-3-[2-[[2-[2-(2-formylhydrazinyl)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is WPWQKRUOBHBZBP-RFWNFUFJSA-N. The full InChI is InChI=1S/C29H35F2N7O6/c1-43-15-24-25(27(40)44-2)26(17-7-8-20(30)21(31)13-17)38(29(42)36-24)28(41)34-12-11-32-18-9-10-33-23(14-18)19-5-3-4-6-22(19)37-35-16-39/h3-8,13,16,18,23,26,32-33,37H,9-12,14-15H2,1-2H3,(H,34,41)(H,35,39)(H,36,42)/t18?,23?,26-/m0/s1.
What are the key properties of methyl (4S)-4-(3,4-difluorophenyl)-3-[2-[[2-[2-(2-formylhydrazinyl)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
methyl (4S)-4-(3,4-difluorophenyl)-3-[2-[[2-[2-(2-formylhydrazinyl)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 615.64 g/mol, XLogP of 1.97, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(3,4-difluorophenyl)-3-[2-[[2-[2-(2-formylhydrazinyl)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 70171386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).