methyl 2-[3-fluoro-5-[3-(methylcarbamoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]pyridine-4-carboxylate

C25H31FN4O5 — CID 156637902

IUPACmethyl 2-[3-fluoro-5-[3-(methylcarbamoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]pyridine-4-carboxylate
SMILESCNC(=O)C1(NC(=O)OC(C)(C)C)CCCN(c2cc(F)cc(-c3cc(C(=O)OC)ccn3)c2)C1
InChIInChI=1S/C25H31FN4O5/c1-24(2,3)35-23(33)29-25(22(32)27-4)8-6-10-30(15-25)19-12-17(11-18(26)14-19)20-13-16(7-9-28-20)21(31)34-5/h7,9,11-14H,6,8,10,15H2,1-5H3,(H,27,32)(H,29,33)
InChIKeyVRNFVDOLOZUHCW-UHFFFAOYSA-N
MW486.54 g/mol
LogP3.28
Rot. Bonds5

About methyl 2-[3-fluoro-5-[3-(methylcarbamoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]pyridine-4-carboxylate

methyl 2-[3-fluoro-5-[3-(methylcarbamoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]pyridine-4-carboxylate (PubChem CID 156637902) has the molecular formula C25H31FN4O5 and a molecular weight of 486.54 g/mol. Its IUPAC name is methyl 2-[3-fluoro-5-[3-(methylcarbamoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-fluoro-5-[3-(methylcarbamoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]pyridine-4-carboxylate
PubChem CID156637902
Molecular FormulaC25H31FN4O5
Molecular Weight486.54 g/mol
Exact Mass486.23
IUPAC Namemethyl 2-[3-fluoro-5-[3-(methylcarbamoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]pyridine-4-carboxylate
SMILESCNC(=O)C1(NC(=O)OC(C)(C)C)CCCN(c2cc(F)cc(-c3cc(C(=O)OC)ccn3)c2)C1
InChIInChI=1S/C25H31FN4O5/c1-24(2,3)35-23(33)29-25(22(32)27-4)8-6-10-30(15-25)19-12-17(11-18(26)14-19)20-13-16(7-9-28-20)21(31)34-5/h7,9,11-14H,6,8,10,15H2,1-5H3,(H,27,32)(H,29,33)
InChIKeyVRNFVDOLOZUHCW-UHFFFAOYSA-N
XLogP3.28
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[3-fluoro-5-[3-(methylcarbamoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]pyridine-4-carboxylate with MolForge

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Related Compounds

tert-butyl N-[1-[2-(chloromethyl)-4-(3-fluorophenyl)phenyl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate
CID 171481721
tert-butyl N-[1-[6-(chloromethyl)-6-fluoro-4-phenylcyclohexa-1,3-dien-1-yl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate
CID 175543608
tert-butyl N-[1-[2-[(8-aminoimidazo[1,2-a]pyrazin-3-yl)-hydroxymethyl]-4-bromophenyl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate
CID 176553472
methyl 2-[4-(azocan-1-yl)-3-cyanophenyl]pyridine-4-carboxylate
CID 71156736
tert-butyl N-[1-[2-(chloromethyl)-4-(3-fluorophenyl)phenyl]-3-(dimethylcarbamoyl)piperidin-3-yl]carbamate
CID 171481717
methyl 2-(3-hydroxy-3-methylpiperidin-1-yl)pyridine-4-carboxylate
CID 114075096
methyl 2-(4-chloro-3,5-difluorophenyl)pyridine-4-carboxylate;hydrochloride
CID 66732376
tert-butyl N-[1-(4-fluoro-2-pyridinyl)-3-methylazetidin-3-yl]carbamate
CID 170708877
methyl 2-(4-ethylphenyl)pyridine-4-carboxylate
CID 172552381
tert-butyl 4-[3-fluoro-5-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-4-yl)phenyl]piperazine-1-carboxylate
CID 170694005
methyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 66732503
tert-butyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)-4-pyridinyl]pyrrolidine-1-carboxylate
CID 169079163

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-fluoro-5-[3-(methylcarbamoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[3-fluoro-5-[3-(methylcarbamoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]pyridine-4-carboxylate (CID 156637902) is methyl 2-[3-fluoro-5-[3-(methylcarbamoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[3-fluoro-5-[3-(methylcarbamoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[3-fluoro-5-[3-(methylcarbamoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]pyridine-4-carboxylate is CNC(=O)C1(NC(=O)OC(C)(C)C)CCCN(c2cc(F)cc(-c3cc(C(=O)OC)ccn3)c2)C1.
What is the InChIKey of methyl 2-[3-fluoro-5-[3-(methylcarbamoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]pyridine-4-carboxylate?
The InChIKey is VRNFVDOLOZUHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O5/c1-24(2,3)35-23(33)29-25(22(32)27-4)8-6-10-30(15-25)19-12-17(11-18(26)14-19)20-13-16(7-9-28-20)21(31)34-5/h7,9,11-14H,6,8,10,15H2,1-5H3,(H,27,32)(H,29,33).
What are the key properties of methyl 2-[3-fluoro-5-[3-(methylcarbamoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]pyridine-4-carboxylate?
methyl 2-[3-fluoro-5-[3-(methylcarbamoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]pyridine-4-carboxylate has a molecular weight of 486.54 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-fluoro-5-[3-(methylcarbamoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]pyridine-4-carboxylate is sourced from PubChem (CID 156637902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).