tert-butyl 4-[[2-[3-[[5-(5-cyano-2-fluorophenyl)-2-oxo-1-pyridinyl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate

C34H34FN5O4 — CID 139407375

IUPACtert-butyl 4-[[2-[3-[[5-(5-cyano-2-fluorophenyl)-2-oxo-1-pyridinyl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2cnc(-c3cccc(Cn4cc(-c5cc(C#N)ccc5F)ccc4=O)c3)nc2)CC1
InChIInChI=1S/C34H34FN5O4/c1-34(2,3)44-33(42)39-13-11-23(12-14-39)22-43-28-18-37-32(38-19-28)26-6-4-5-25(15-26)20-40-21-27(8-10-31(40)41)29-16-24(17-36)7-9-30(29)35/h4-10,15-16,18-19,21,23H,11-14,20,22H2,1-3H3
InChIKeyVMIUDEPYEQCDRR-UHFFFAOYSA-N
MW595.68 g/mol
LogP6.06
Rot. Bonds7

About tert-butyl 4-[[2-[3-[[5-(5-cyano-2-fluorophenyl)-2-oxo-1-pyridinyl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[2-[3-[[5-(5-cyano-2-fluorophenyl)-2-oxo-1-pyridinyl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 139407375) has the molecular formula C34H34FN5O4 and a molecular weight of 595.68 g/mol. Its IUPAC name is tert-butyl 4-[[2-[3-[[5-(5-cyano-2-fluorophenyl)-2-oxo-1-pyridinyl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[3-[[5-(5-cyano-2-fluorophenyl)-2-oxo-1-pyridinyl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID139407375
Molecular FormulaC34H34FN5O4
Molecular Weight595.68 g/mol
Exact Mass595.26
IUPAC Nametert-butyl 4-[[2-[3-[[5-(5-cyano-2-fluorophenyl)-2-oxo-1-pyridinyl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2cnc(-c3cccc(Cn4cc(-c5cc(C#N)ccc5F)ccc4=O)c3)nc2)CC1
InChIInChI=1S/C34H34FN5O4/c1-34(2,3)44-33(42)39-13-11-23(12-14-39)22-43-28-18-37-32(38-19-28)26-6-4-5-25(15-26)20-40-21-27(8-10-31(40)41)29-16-24(17-36)7-9-30(29)35/h4-10,15-16,18-19,21,23H,11-14,20,22H2,1-3H3
InChIKeyVMIUDEPYEQCDRR-UHFFFAOYSA-N
XLogP6.06
TPSA110.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.68
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[2-[3-[[5-(5-cyano-2-fluorophenyl)-2-oxo-1-pyridinyl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[2-[3-[[5-(3-methyl-1,2-oxazol-5-yl)-2-oxo-1-pyridinyl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
CID 139407604
tert-butyl 4-[[2-[3-[(7-cyano-2-oxopyrimido[1,2-a]benzimidazol-1-yl)methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
CID 155039489
tert-butyl 4-[[2-(3-ethylphenyl)pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
CID 161495290
tert-butyl 4-[[2-[3-[[3-(3-carbamoylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
CID 58477522
tert-butyl 5-[4-[[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidin-1-yl]pentanoate
CID 171637075
tert-butyl 4-[[1-[(3-cyanophenyl)methyl]-2-sulfanylidene-4-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 56639743
tert-butyl 4-[4-(5-cyano-2-fluorophenyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172915331
tert-butyl 4-[[2-[3-[(7-cyano-2-oxopyrimido[1,2-a]benzimidazol-1-yl)methyl]phenyl]pyrimidin-5-yl]oxymethyl]-4-hydroxypiperidine-1-carboxylate
CID 167360848
3-[1-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 25171648
3-[6-oxo-1-[[3-[5-[(1-propan-2-ylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile
CID 46836601
(Z)-but-2-enedioic acid;3-[1-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 25171861
3-[1-[[3-[5-[[1-(4-amino-2-fluorophenyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 171637109

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[3-[[5-(5-cyano-2-fluorophenyl)-2-oxo-1-pyridinyl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[3-[[5-(5-cyano-2-fluorophenyl)-2-oxo-1-pyridinyl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate (CID 139407375) is tert-butyl 4-[[2-[3-[[5-(5-cyano-2-fluorophenyl)-2-oxo-1-pyridinyl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[3-[[5-(5-cyano-2-fluorophenyl)-2-oxo-1-pyridinyl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[3-[[5-(5-cyano-2-fluorophenyl)-2-oxo-1-pyridinyl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2cnc(-c3cccc(Cn4cc(-c5cc(C#N)ccc5F)ccc4=O)c3)nc2)CC1.
What is the InChIKey of tert-butyl 4-[[2-[3-[[5-(5-cyano-2-fluorophenyl)-2-oxo-1-pyridinyl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is VMIUDEPYEQCDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN5O4/c1-34(2,3)44-33(42)39-13-11-23(12-14-39)22-43-28-18-37-32(38-19-28)26-6-4-5-25(15-26)20-40-21-27(8-10-31(40)41)29-16-24(17-36)7-9-30(29)35/h4-10,15-16,18-19,21,23H,11-14,20,22H2,1-3H3.
What are the key properties of tert-butyl 4-[[2-[3-[[5-(5-cyano-2-fluorophenyl)-2-oxo-1-pyridinyl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-[3-[[5-(5-cyano-2-fluorophenyl)-2-oxo-1-pyridinyl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 595.68 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[3-[[5-(5-cyano-2-fluorophenyl)-2-oxo-1-pyridinyl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 139407375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).