methyl 6-[(4-fluoro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate

C22H25FN4O4 — CID 134584407

IUPACmethyl 6-[(4-fluoro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCN(C3COC3)CC2)c2ccc(F)cc2)nc1
InChIInChI=1S/C22H25FN4O4/c1-30-21(28)16-2-5-18(24-12-16)13-27(19-6-3-17(23)4-7-19)22(29)26-10-8-25(9-11-26)20-14-31-15-20/h2-7,12,20H,8-11,13-15H2,1H3
InChIKeyFNWPDJAMALUELE-UHFFFAOYSA-N
MW428.46 g/mol
LogP2.15
Rot. Bonds5

About methyl 6-[(4-fluoro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate

methyl 6-[(4-fluoro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate (PubChem CID 134584407) has the molecular formula C22H25FN4O4 and a molecular weight of 428.46 g/mol. Its IUPAC name is methyl 6-[(4-fluoro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(4-fluoro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate
PubChem CID134584407
Molecular FormulaC22H25FN4O4
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC Namemethyl 6-[(4-fluoro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCN(C3COC3)CC2)c2ccc(F)cc2)nc1
InChIInChI=1S/C22H25FN4O4/c1-30-21(28)16-2-5-18(24-12-16)13-27(19-6-3-17(23)4-7-19)22(29)26-10-8-25(9-11-26)20-14-31-15-20/h2-7,12,20H,8-11,13-15H2,1H3
InChIKeyFNWPDJAMALUELE-UHFFFAOYSA-N
XLogP2.15
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 6-[(4-fluoro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate with MolForge

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Related Compounds

N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(4-methoxyphenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide;methyl 6-[(4-methoxy-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate
CID 161129832
methyl 6-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-fluoroanilino)methyl]pyridine-3-carboxylate
CID 154989720
N-(4-fluorophenyl)morpholine-4-carboxamide;methyl 6-(bromomethyl)pyridine-3-carboxylate;methyl 6-[[4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate
CID 160578894
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-fluorophenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide
CID 158063713
tert-butyl 4-[(4-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-[[4-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride
CID 160599018
methyl 6-[(4-chloro-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino)methyl]pyridine-3-carboxylate
CID 140894486
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-carboxamide;methyl 3-fluoro-4-[(N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]benzoate
CID 162265897
methyl 6-[(3-chloro-4-fluoro-N-[1-(oxetan-3-yl)piperidin-4-yl]sulfonylanilino)methyl]pyridine-3-carboxylate
CID 126541103
methyl 6-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino)methyl]pyridine-3-carboxylate
CID 140894648
methyl 6-[(2-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate
CID 140894384
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-ethyl-N-(4-methoxyphenyl)piperazine-1-carboxamide;methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]pyridine-3-carboxylate
CID 161121606
methyl 6-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(4-methylpiperazin-1-yl)anilino]methyl]pyridine-3-carboxylate
CID 154989686

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4-fluoro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(4-fluoro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate (CID 134584407) is methyl 6-[(4-fluoro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(4-fluoro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(4-fluoro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate is COC(=O)c1ccc(CN(C(=O)N2CCN(C3COC3)CC2)c2ccc(F)cc2)nc1.
What is the InChIKey of methyl 6-[(4-fluoro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate?
The InChIKey is FNWPDJAMALUELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4/c1-30-21(28)16-2-5-18(24-12-16)13-27(19-6-3-17(23)4-7-19)22(29)26-10-8-25(9-11-26)20-14-31-15-20/h2-7,12,20H,8-11,13-15H2,1H3.
What are the key properties of methyl 6-[(4-fluoro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate?
methyl 6-[(4-fluoro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate has a molecular weight of 428.46 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4-fluoro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 134584407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).