4-fluoro-1-[4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-[(3S)-3-methyl-1-azabicyclo[2.2.2]octan-3-yl]piperidine-4-carboxamide

C26H34FN5O2 — CID 118254857

IUPAC4-fluoro-1-[4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-[(3S)-3-methyl-1-azabicyclo[2.2.2]octan-3-yl]piperidine-4-carboxamide
SMILESCOCc1ccc(-c2ccnc(N3CCC(F)(C(=O)N[C@]4(C)CN5CCC4CC5)CC3)n2)cc1
InChIInChI=1S/C26H34FN5O2/c1-25(18-31-13-8-21(25)9-14-31)30-23(33)26(27)10-15-32(16-11-26)24-28-12-7-22(29-24)20-5-3-19(4-6-20)17-34-2/h3-7,12,21H,8-11,13-18H2,1-2H3,(H,30,33)/t25-/m1/s1
InChIKeyKMMSLXMCZJHSJG-RUZDIDTESA-N
MW467.59 g/mol
LogP3.20
Rot. Bonds6

About 4-fluoro-1-[4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-[(3S)-3-methyl-1-azabicyclo[2.2.2]octan-3-yl]piperidine-4-carboxamide

4-fluoro-1-[4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-[(3S)-3-methyl-1-azabicyclo[2.2.2]octan-3-yl]piperidine-4-carboxamide (PubChem CID 118254857) has the molecular formula C26H34FN5O2 and a molecular weight of 467.59 g/mol. Its IUPAC name is 4-fluoro-1-[4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-[(3S)-3-methyl-1-azabicyclo[2.2.2]octan-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-fluoro-1-[4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-[(3S)-3-methyl-1-azabicyclo[2.2.2]octan-3-yl]piperidine-4-carboxamide
PubChem CID118254857
Molecular FormulaC26H34FN5O2
Molecular Weight467.59 g/mol
Exact Mass467.27
IUPAC Name4-fluoro-1-[4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-[(3S)-3-methyl-1-azabicyclo[2.2.2]octan-3-yl]piperidine-4-carboxamide
SMILESCOCc1ccc(-c2ccnc(N3CCC(F)(C(=O)N[C@]4(C)CN5CCC4CC5)CC3)n2)cc1
InChIInChI=1S/C26H34FN5O2/c1-25(18-31-13-8-21(25)9-14-31)30-23(33)26(27)10-15-32(16-11-26)24-28-12-7-22(29-24)20-5-3-19(4-6-20)17-34-2/h3-7,12,21H,8-11,13-18H2,1-2H3,(H,30,33)/t25-/m1/s1
InChIKeyKMMSLXMCZJHSJG-RUZDIDTESA-N
XLogP3.20
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-fluoro-1-[4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-[(3S)-3-methyl-1-azabicyclo[2.2.2]octan-3-yl]piperidine-4-carboxamide with MolForge

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Related Compounds

4-fluoro-1-[4-[4-(3-methoxypropoxy)phenyl]pyrimidin-2-yl]-N-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)piperidine-4-carboxamide
CID 118254898
1-[5-fluoro-4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)piperidine-4-carboxamide
CID 118254927
1-[4-[4-(2-fluoroethoxy)phenyl]pyrimidin-2-yl]-4-methoxy-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide
CID 118254840
3-ethynyl-4-[4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperazine-1-carboxamide
CID 118254743
methyl 4-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]benzoate
CID 178034947
1-[5-fluoro-4-[4-(2-methoxyethoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide
CID 118254719
4-[5-fluoro-4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)-3-propan-2-ylpiperazine-1-carboxamide
CID 118254925
1-[2-[4-[4-(3-methoxypropyl)phenyl]phenyl]propan-2-yl]-3-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)urea
CID 90047623
1-[5-fluoro-4-[4-(3-methoxypropoxy)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide
CID 118254787
(3aS,6aR)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063064
N-[[4-fluoro-1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]cyclopropanecarboxamide
CID 165432135
1-[4-(4-fluorophenyl)-1,3,5-triazin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide
CID 118254907

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-[(3S)-3-methyl-1-azabicyclo[2.2.2]octan-3-yl]piperidine-4-carboxamide?
The IUPAC name of 4-fluoro-1-[4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-[(3S)-3-methyl-1-azabicyclo[2.2.2]octan-3-yl]piperidine-4-carboxamide (CID 118254857) is 4-fluoro-1-[4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-[(3S)-3-methyl-1-azabicyclo[2.2.2]octan-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for 4-fluoro-1-[4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-[(3S)-3-methyl-1-azabicyclo[2.2.2]octan-3-yl]piperidine-4-carboxamide?
The canonical SMILES for 4-fluoro-1-[4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-[(3S)-3-methyl-1-azabicyclo[2.2.2]octan-3-yl]piperidine-4-carboxamide is COCc1ccc(-c2ccnc(N3CCC(F)(C(=O)N[C@]4(C)CN5CCC4CC5)CC3)n2)cc1.
What is the InChIKey of 4-fluoro-1-[4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-[(3S)-3-methyl-1-azabicyclo[2.2.2]octan-3-yl]piperidine-4-carboxamide?
The InChIKey is KMMSLXMCZJHSJG-RUZDIDTESA-N. The full InChI is InChI=1S/C26H34FN5O2/c1-25(18-31-13-8-21(25)9-14-31)30-23(33)26(27)10-15-32(16-11-26)24-28-12-7-22(29-24)20-5-3-19(4-6-20)17-34-2/h3-7,12,21H,8-11,13-18H2,1-2H3,(H,30,33)/t25-/m1/s1.
What are the key properties of 4-fluoro-1-[4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-[(3S)-3-methyl-1-azabicyclo[2.2.2]octan-3-yl]piperidine-4-carboxamide?
4-fluoro-1-[4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-[(3S)-3-methyl-1-azabicyclo[2.2.2]octan-3-yl]piperidine-4-carboxamide has a molecular weight of 467.59 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-[4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-[(3S)-3-methyl-1-azabicyclo[2.2.2]octan-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 118254857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).