2-[5-[3,5-difluoro-4-[[1-(1-methylcyclopropyl)oxycarbonylpiperidin-4-yl]methoxy]phenyl]-2-formamido-4H-pyrimidin-3-yl]propanoic acid

C25H30F2N4O6 — CID 44610109

IUPAC2-[5-[3,5-difluoro-4-[[1-(1-methylcyclopropyl)oxycarbonylpiperidin-4-yl]methoxy]phenyl]-2-formamido-4H-pyrimidin-3-yl]propanoic acid
SMILESCC(C(=O)O)N1CC(c2cc(F)c(OCC3CCN(C(=O)OC4(C)CC4)CC3)c(F)c2)=CN=C1NC=O
InChIInChI=1S/C25H30F2N4O6/c1-15(22(33)34)31-12-18(11-28-23(31)29-14-32)17-9-19(26)21(20(27)10-17)36-13-16-3-7-30(8-4-16)24(35)37-25(2)5-6-25/h9-11,14-16H,3-8,12-13H2,1-2H3,(H,33,34)(H,28,29,32)
InChIKeyFOFIZVQYJBTQHV-UHFFFAOYSA-N
MW520.53 g/mol
LogP2.98
Rot. Bonds8

About 2-[5-[3,5-difluoro-4-[[1-(1-methylcyclopropyl)oxycarbonylpiperidin-4-yl]methoxy]phenyl]-2-formamido-4H-pyrimidin-3-yl]propanoic acid

2-[5-[3,5-difluoro-4-[[1-(1-methylcyclopropyl)oxycarbonylpiperidin-4-yl]methoxy]phenyl]-2-formamido-4H-pyrimidin-3-yl]propanoic acid (PubChem CID 44610109) has the molecular formula C25H30F2N4O6 and a molecular weight of 520.53 g/mol. Its IUPAC name is 2-[5-[3,5-difluoro-4-[[1-(1-methylcyclopropyl)oxycarbonylpiperidin-4-yl]methoxy]phenyl]-2-formamido-4H-pyrimidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-[3,5-difluoro-4-[[1-(1-methylcyclopropyl)oxycarbonylpiperidin-4-yl]methoxy]phenyl]-2-formamido-4H-pyrimidin-3-yl]propanoic acid
PubChem CID44610109
Molecular FormulaC25H30F2N4O6
Molecular Weight520.53 g/mol
Exact Mass520.21
IUPAC Name2-[5-[3,5-difluoro-4-[[1-(1-methylcyclopropyl)oxycarbonylpiperidin-4-yl]methoxy]phenyl]-2-formamido-4H-pyrimidin-3-yl]propanoic acid
SMILESCC(C(=O)O)N1CC(c2cc(F)c(OCC3CCN(C(=O)OC4(C)CC4)CC3)c(F)c2)=CN=C1NC=O
InChIInChI=1S/C25H30F2N4O6/c1-15(22(33)34)31-12-18(11-28-23(31)29-14-32)17-9-19(26)21(20(27)10-17)36-13-16-3-7-30(8-4-16)24(35)37-25(2)5-6-25/h9-11,14-16H,3-8,12-13H2,1-2H3,(H,33,34)(H,28,29,32)
InChIKeyFOFIZVQYJBTQHV-UHFFFAOYSA-N
XLogP2.98
TPSA120.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.53
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-(piperidine-1-carbonyl)pyrimidin-5-yl]phenoxy]methyl]piperidine-1-carboxylate
CID 70929270
(1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-[(2-methylpropan-2-yl)oxy-(2-oxoethyl)carbamoyl]pyrimidin-5-yl]phenoxy]methyl]piperidine-1-carboxylate
CID 87314189
(1-methylcyclopropyl) 4-[(5-methylpyrazin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 143780657
tert-butyl 4-[(2,6-difluoro-4-pyridin-4-ylphenoxy)methyl]piperidine-1-carboxylate
CID 44610578
(1-methylcyclopropyl) 4-[[2,6-difluoro-4-[4-methyl-1-[[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-ylidene]amino]hexa-1,3-dien-2-yl]phenoxy]methyl]piperidine-1-carboxylate
CID 90754844
tert-butyl 4-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate
CID 44610577
tert-butyl 4-[[2,6-difluoro-4-(1-oxidopyridin-1-ium-4-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 44609024
3-[4-[5-[[1-(1-methylcyclopropyl)oxycarbonylpiperidin-4-yl]methoxy]pyrazin-2-yl]piperazin-1-yl]sulfonylpropanoic acid
CID 25253311
(1-methylcyclopropyl) 4-[[5-[4-[2-(methylamino)ethylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 143780656
1-[4-[(2,6-difluoro-4-phenylphenoxy)methyl]piperidin-1-yl]-N-[(1Z)-2-ethylbuta-1,3-dienyl]ethanimine
CID 143925082
(1-methylcyclobutyl) 6-[[2,6-difluoro-4-(4-methylsulfinylphenyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123635389
(1-methylcyclopropyl) 4-[[5-(4-phenacylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 58430230

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3,5-difluoro-4-[[1-(1-methylcyclopropyl)oxycarbonylpiperidin-4-yl]methoxy]phenyl]-2-formamido-4H-pyrimidin-3-yl]propanoic acid?
The IUPAC name of 2-[5-[3,5-difluoro-4-[[1-(1-methylcyclopropyl)oxycarbonylpiperidin-4-yl]methoxy]phenyl]-2-formamido-4H-pyrimidin-3-yl]propanoic acid (CID 44610109) is 2-[5-[3,5-difluoro-4-[[1-(1-methylcyclopropyl)oxycarbonylpiperidin-4-yl]methoxy]phenyl]-2-formamido-4H-pyrimidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[5-[3,5-difluoro-4-[[1-(1-methylcyclopropyl)oxycarbonylpiperidin-4-yl]methoxy]phenyl]-2-formamido-4H-pyrimidin-3-yl]propanoic acid?
The canonical SMILES for 2-[5-[3,5-difluoro-4-[[1-(1-methylcyclopropyl)oxycarbonylpiperidin-4-yl]methoxy]phenyl]-2-formamido-4H-pyrimidin-3-yl]propanoic acid is CC(C(=O)O)N1CC(c2cc(F)c(OCC3CCN(C(=O)OC4(C)CC4)CC3)c(F)c2)=CN=C1NC=O.
What is the InChIKey of 2-[5-[3,5-difluoro-4-[[1-(1-methylcyclopropyl)oxycarbonylpiperidin-4-yl]methoxy]phenyl]-2-formamido-4H-pyrimidin-3-yl]propanoic acid?
The InChIKey is FOFIZVQYJBTQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N4O6/c1-15(22(33)34)31-12-18(11-28-23(31)29-14-32)17-9-19(26)21(20(27)10-17)36-13-16-3-7-30(8-4-16)24(35)37-25(2)5-6-25/h9-11,14-16H,3-8,12-13H2,1-2H3,(H,33,34)(H,28,29,32).
What are the key properties of 2-[5-[3,5-difluoro-4-[[1-(1-methylcyclopropyl)oxycarbonylpiperidin-4-yl]methoxy]phenyl]-2-formamido-4H-pyrimidin-3-yl]propanoic acid?
2-[5-[3,5-difluoro-4-[[1-(1-methylcyclopropyl)oxycarbonylpiperidin-4-yl]methoxy]phenyl]-2-formamido-4H-pyrimidin-3-yl]propanoic acid has a molecular weight of 520.53 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3,5-difluoro-4-[[1-(1-methylcyclopropyl)oxycarbonylpiperidin-4-yl]methoxy]phenyl]-2-formamido-4H-pyrimidin-3-yl]propanoic acid is sourced from PubChem (CID 44610109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).