4-[[4-[6-(1-aminocyclopropyl)-3-pyridinyl]-2,6-difluorophenoxy]methyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid

C25H29F2N3O3 — CID 44609805

IUPAC4-[[4-[6-(1-aminocyclopropyl)-3-pyridinyl]-2,6-difluorophenoxy]methyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid
SMILESCC1(C2CC(COc3c(F)cc(-c4ccc(C5(N)CC5)nc4)cc3F)CCN2C(=O)O)CC1
InChIInChI=1S/C25H29F2N3O3/c1-24(5-6-24)21-10-15(4-9-30(21)23(31)32)14-33-22-18(26)11-17(12-19(22)27)16-2-3-20(29-13-16)25(28)7-8-25/h2-3,11-13,15,21H,4-10,14,28H2,1H3,(H,31,32)
InChIKeyRFNVAYPCNMJCBA-UHFFFAOYSA-N
MW457.52 g/mol
LogP4.91
Rot. Bonds6

About 4-[[4-[6-(1-aminocyclopropyl)-3-pyridinyl]-2,6-difluorophenoxy]methyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid

4-[[4-[6-(1-aminocyclopropyl)-3-pyridinyl]-2,6-difluorophenoxy]methyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid (PubChem CID 44609805) has the molecular formula C25H29F2N3O3 and a molecular weight of 457.52 g/mol. Its IUPAC name is 4-[[4-[6-(1-aminocyclopropyl)-3-pyridinyl]-2,6-difluorophenoxy]methyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[6-(1-aminocyclopropyl)-3-pyridinyl]-2,6-difluorophenoxy]methyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid
PubChem CID44609805
Molecular FormulaC25H29F2N3O3
Molecular Weight457.52 g/mol
Exact Mass457.22
IUPAC Name4-[[4-[6-(1-aminocyclopropyl)-3-pyridinyl]-2,6-difluorophenoxy]methyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid
SMILESCC1(C2CC(COc3c(F)cc(-c4ccc(C5(N)CC5)nc4)cc3F)CCN2C(=O)O)CC1
InChIInChI=1S/C25H29F2N3O3/c1-24(5-6-24)21-10-15(4-9-30(21)23(31)32)14-33-22-18(26)11-17(12-19(22)27)16-2-3-20(29-13-16)25(28)7-8-25/h2-3,11-13,15,21H,4-10,14,28H2,1H3,(H,31,32)
InChIKeyRFNVAYPCNMJCBA-UHFFFAOYSA-N
XLogP4.91
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[4-[6-(1-aminocyclopropyl)-3-pyridinyl]-2,6-difluorophenoxy]methyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[4-[6-(1-aminocyclopropyl)-3-pyridinyl]-2,6-difluorophenoxy]methyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylate
CID 44609804
4-[[5-[4-[2-(dimethylamino)ethylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid
CID 154181488
2-(1-methylcyclopropyl)-4-[[5-(4-methylsulfonylpiperidin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid
CID 154148080
sodium;5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]pyridine-2-carboxylic acid;hydride
CID 173054386
(1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-(piperidine-1-carbonyl)pyrimidin-5-yl]phenoxy]methyl]piperidine-1-carboxylate
CID 70929270
[5-[3,5-difluoro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
CID 143925074
2-[4-[[2,6-difluoro-4-(6-methyl-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
CID 91114165
2-(1-methylcyclopropyl)-4-[[5-(2-oxo-4-propan-2-ylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid
CID 154158261
tert-butyl 4-[(2,6-difluoro-4-pyridin-4-ylphenoxy)methyl]piperidine-1-carboxylate
CID 44610578
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[(3-methylcyclobutyl)methoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid
CID 146282075
1-[5-(2-fluorophenyl)-2-pyridinyl]cyclopropan-1-amine
CID 141105175
2-[4-[[2,6-difluoro-4-[6-(nitrosomethyl)-3-pyridinyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
CID 143925102

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[6-(1-aminocyclopropyl)-3-pyridinyl]-2,6-difluorophenoxy]methyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-[[4-[6-(1-aminocyclopropyl)-3-pyridinyl]-2,6-difluorophenoxy]methyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid (CID 44609805) is 4-[[4-[6-(1-aminocyclopropyl)-3-pyridinyl]-2,6-difluorophenoxy]methyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[6-(1-aminocyclopropyl)-3-pyridinyl]-2,6-difluorophenoxy]methyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[4-[6-(1-aminocyclopropyl)-3-pyridinyl]-2,6-difluorophenoxy]methyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid is CC1(C2CC(COc3c(F)cc(-c4ccc(C5(N)CC5)nc4)cc3F)CCN2C(=O)O)CC1.
What is the InChIKey of 4-[[4-[6-(1-aminocyclopropyl)-3-pyridinyl]-2,6-difluorophenoxy]methyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid?
The InChIKey is RFNVAYPCNMJCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N3O3/c1-24(5-6-24)21-10-15(4-9-30(21)23(31)32)14-33-22-18(26)11-17(12-19(22)27)16-2-3-20(29-13-16)25(28)7-8-25/h2-3,11-13,15,21H,4-10,14,28H2,1H3,(H,31,32).
What are the key properties of 4-[[4-[6-(1-aminocyclopropyl)-3-pyridinyl]-2,6-difluorophenoxy]methyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid?
4-[[4-[6-(1-aminocyclopropyl)-3-pyridinyl]-2,6-difluorophenoxy]methyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid has a molecular weight of 457.52 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[6-(1-aminocyclopropyl)-3-pyridinyl]-2,6-difluorophenoxy]methyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 44609805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).