methyl 6-[(3-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]anilino)methyl]pyridine-3-carboxylate;methyl 6-[[3-fluoro-N-(piperidine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride

C45H53ClF2N6O8 — CID 157152585

IUPACmethyl 6-[(3-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]anilino)methyl]pyridine-3-carboxylate;methyl 6-[[3-fluoro-N-(piperidine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride
SMILESCOC(=O)c1ccc(CN(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c2cccc(F)c2)nc1.COC(=O)c1ccc(CN(C(=O)C2CCNCC2)c2cccc(F)c2)nc1.Cl
InChIInChI=1S/C25H30FN3O5.C20H22FN3O3.ClH/c1-25(2,3)34-24(32)28-12-10-17(11-13-28)22(30)29(21-7-5-6-19(26)14-21)16-20-9-8-18(15-27-20)23(31)33-4;1-27-20(26)15-5-6-17(23-12-15)13-24(18-4-2-3-16(21)11-18)19(25)14-7-9-22-10-8-14;/h5-9,14-15,17H,10-13,16H2,1-4H3;2-6,11-12,14,22H,7-10,13H2,1H3;1H
InChIKeyWHRJHDCBKRKYLW-UHFFFAOYSA-N
MW879.40 g/mol
LogP7.15
Rot. Bonds10

About methyl 6-[(3-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]anilino)methyl]pyridine-3-carboxylate;methyl 6-[[3-fluoro-N-(piperidine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride

methyl 6-[(3-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]anilino)methyl]pyridine-3-carboxylate;methyl 6-[[3-fluoro-N-(piperidine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride (PubChem CID 157152585) has the molecular formula C45H53ClF2N6O8 and a molecular weight of 879.40 g/mol. Its IUPAC name is methyl 6-[(3-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]anilino)methyl]pyridine-3-carboxylate;methyl 6-[[3-fluoro-N-(piperidine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 6-[(3-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]anilino)methyl]pyridine-3-carboxylate;methyl 6-[[3-fluoro-N-(piperidine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride
PubChem CID157152585
Molecular FormulaC45H53ClF2N6O8
Molecular Weight879.40 g/mol
Exact Mass878.36
IUPAC Namemethyl 6-[(3-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]anilino)methyl]pyridine-3-carboxylate;methyl 6-[[3-fluoro-N-(piperidine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride
SMILESCOC(=O)c1ccc(CN(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c2cccc(F)c2)nc1.COC(=O)c1ccc(CN(C(=O)C2CCNCC2)c2cccc(F)c2)nc1.Cl
InChIInChI=1S/C25H30FN3O5.C20H22FN3O3.ClH/c1-25(2,3)34-24(32)28-12-10-17(11-13-28)22(30)29(21-7-5-6-19(26)14-21)16-20-9-8-18(15-27-20)23(31)33-4;1-27-20(26)15-5-6-17(23-12-15)13-24(18-4-2-3-16(21)11-18)19(25)14-7-9-22-10-8-14;/h5-9,14-15,17H,10-13,16H2,1-4H3;2-6,11-12,14,22H,7-10,13H2,1H3;1H
InChIKeyWHRJHDCBKRKYLW-UHFFFAOYSA-N
XLogP7.15
TPSA160.57 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.40
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 6-[(3-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]anilino)methyl]pyridine-3-carboxylate;methyl 6-[[3-fluoro-N-(piperidine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride with MolForge

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Related Compounds

Methyl 6-({3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)nicotinate
CID 24816895
Methyl 6-[2-[bis[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate
CID 102358979
5-Carbamoyl-2-[2-(4-fluoro-phenyl)-ethyl]-6-isobutyl-4-{4-[(pyridine-3-ylmethyl)-carbamoyl]-phenyl}-nicotinic acid ethyl ester
CID 24999908
Ethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-propyl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate
CID 24999910
tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[[5-(methoxymethyl)-2-pyridinyl]methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate
CID 58440274
benzyl (2S)-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate
CID 67070345
benzyl (2R)-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate
CID 67070528
Ethyl 6-[[8-[(4-amino-2,6-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]pyridine-3-carboxylate
CID 68212122
methyl 6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(fluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
CID 122462623
methyl 6-[[3-fluoro-N-(pyridine-3-carbonyl)anilino]methyl]pyridine-3-carboxylate
CID 126544342
methyl 6-[(N-(1-ethylpiperidine-4-carbonyl)-3-fluoroanilino)methyl]pyridine-3-carboxylate
CID 126544359
methyl 6-[(3-fluoro-N-(1-methylpiperidine-4-carbonyl)anilino)methyl]pyridine-3-carboxylate
CID 126544426

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]anilino)methyl]pyridine-3-carboxylate;methyl 6-[[3-fluoro-N-(piperidine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride?
The IUPAC name of methyl 6-[(3-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]anilino)methyl]pyridine-3-carboxylate;methyl 6-[[3-fluoro-N-(piperidine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride (CID 157152585) is methyl 6-[(3-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]anilino)methyl]pyridine-3-carboxylate;methyl 6-[[3-fluoro-N-(piperidine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 6-[(3-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]anilino)methyl]pyridine-3-carboxylate;methyl 6-[[3-fluoro-N-(piperidine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 6-[(3-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]anilino)methyl]pyridine-3-carboxylate;methyl 6-[[3-fluoro-N-(piperidine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride is COC(=O)c1ccc(CN(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c2cccc(F)c2)nc1.COC(=O)c1ccc(CN(C(=O)C2CCNCC2)c2cccc(F)c2)nc1.Cl.
What is the InChIKey of methyl 6-[(3-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]anilino)methyl]pyridine-3-carboxylate;methyl 6-[[3-fluoro-N-(piperidine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride?
The InChIKey is WHRJHDCBKRKYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O5.C20H22FN3O3.ClH/c1-25(2,3)34-24(32)28-12-10-17(11-13-28)22(30)29(21-7-5-6-19(26)14-21)16-20-9-8-18(15-27-20)23(31)33-4;1-27-20(26)15-5-6-17(23-12-15)13-24(18-4-2-3-16(21)11-18)19(25)14-7-9-22-10-8-14;/h5-9,14-15,17H,10-13,16H2,1-4H3;2-6,11-12,14,22H,7-10,13H2,1H3;1H.
What are the key properties of methyl 6-[(3-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]anilino)methyl]pyridine-3-carboxylate;methyl 6-[[3-fluoro-N-(piperidine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride?
methyl 6-[(3-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]anilino)methyl]pyridine-3-carboxylate;methyl 6-[[3-fluoro-N-(piperidine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride has a molecular weight of 879.40 g/mol, XLogP of 7.15, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]anilino)methyl]pyridine-3-carboxylate;methyl 6-[[3-fluoro-N-(piperidine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 157152585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).