methyl 3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-1'-carboxylate

C25H25ClFN5O4 — CID 163250404

IUPACmethyl 3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-1'-carboxylate
SMILESCOC(=O)N1CCC2(CC1)CNC(=O)c1c2[nH]c(-c2ccncc2F)c1Nc1cccc(Cl)c1OC
InChIInChI=1S/C25H25ClFN5O4/c1-35-21-15(26)4-3-5-17(21)30-20-18-22(31-19(20)14-6-9-28-12-16(14)27)25(13-29-23(18)33)7-10-32(11-8-25)24(34)36-2/h3-6,9,12,30-31H,7-8,10-11,13H2,1-2H3,(H,29,33)
InChIKeyKTOKUWIJBNINHY-UHFFFAOYSA-N
MW513.96 g/mol
LogP4.46
Rot. Bonds4

About methyl 3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-1'-carboxylate

methyl 3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-1'-carboxylate (PubChem CID 163250404) has the molecular formula C25H25ClFN5O4 and a molecular weight of 513.96 g/mol. Its IUPAC name is methyl 3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-1'-carboxylate
PubChem CID163250404
Molecular FormulaC25H25ClFN5O4
Molecular Weight513.96 g/mol
Exact Mass513.16
IUPAC Namemethyl 3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-1'-carboxylate
SMILESCOC(=O)N1CCC2(CC1)CNC(=O)c1c2[nH]c(-c2ccncc2F)c1Nc1cccc(Cl)c1OC
InChIInChI=1S/C25H25ClFN5O4/c1-35-21-15(26)4-3-5-17(21)30-20-18-22(31-19(20)14-6-9-28-12-16(14)27)25(13-29-23(18)33)7-10-32(11-8-25)24(34)36-2/h3-6,9,12,30-31H,7-8,10-11,13H2,1-2H3,(H,29,33)
InChIKeyKTOKUWIJBNINHY-UHFFFAOYSA-N
XLogP4.46
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.96
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-1'-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(7R)-3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-pyrrolidine]-1'-carboxylic acid
CID 175484006
1'-but-2-ynyl-3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
CID 175953801
3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxypropoxy)-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one
CID 163280019
3-(3-chloro-2-methoxyanilino)-2-[3-[[(2S)-3,3-dimethyloxetan-2-yl]methoxy]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclobutane]-4-one
CID 163280079
3-(3-fluoro-2-methoxyanilino)-2-[3-[[(2S)-2-methyloxetan-2-yl]methoxy]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one
CID 163279853
(7S)-3-(3-chloro-2-hydroxyanilino)-2-(3-fluoro-4-pyridinyl)-7-(2-methoxyethyl)-7-methyl-5,6-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
CID 171399130
3-(3-fluoro-2-methoxyanilino)-2-[3-[(4-methylmorpholin-2-yl)methoxy]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one
CID 167052537
3-(3-chloro-2-methoxyanilino)-2-(6-ethoxy-1,5-naphthyridin-4-yl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one
CID 171398772
2-[3-[[(2R)-3,3-dimethyloxetan-2-yl]methoxy]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclobutane]-4-one
CID 163279926
N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-7,7-dimethyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide
CID 163683292
3-(3-chloro-2-methoxyanilino)-1'-(2-fluoroethyl)-2-[2-(methylamino)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-pyrrolidine]-4-one
CID 171398844
3-(3-chloro-2-methoxyanilino)-2-(3-methyl-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;ethane
CID 163224470

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-1'-carboxylate?
The IUPAC name of methyl 3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-1'-carboxylate (CID 163250404) is methyl 3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for methyl 3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-1'-carboxylate?
The canonical SMILES for methyl 3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-1'-carboxylate is COC(=O)N1CCC2(CC1)CNC(=O)c1c2[nH]c(-c2ccncc2F)c1Nc1cccc(Cl)c1OC.
What is the InChIKey of methyl 3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-1'-carboxylate?
The InChIKey is KTOKUWIJBNINHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN5O4/c1-35-21-15(26)4-3-5-17(21)30-20-18-22(31-19(20)14-6-9-28-12-16(14)27)25(13-29-23(18)33)7-10-32(11-8-25)24(34)36-2/h3-6,9,12,30-31H,7-8,10-11,13H2,1-2H3,(H,29,33).
What are the key properties of methyl 3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-1'-carboxylate?
methyl 3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-1'-carboxylate has a molecular weight of 513.96 g/mol, XLogP of 4.46, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 163250404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).