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

C24H27ClFN7O2 — CID 171398844

IUPAC3-(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
SMILESCNc1nccc(-c2[nH]c3c(c2Nc2cccc(Cl)c2OC)C(=O)NCC32CCN(CCF)C2)n1
InChIInChI=1S/C24H27ClFN7O2/c1-27-23-28-9-6-15(31-23)18-19(30-16-5-3-4-14(25)20(16)35-2)17-21(32-18)24(12-29-22(17)34)7-10-33(13-24)11-8-26/h3-6,9,30,32H,7-8,10-13H2,1-2H3,(H,29,34)(H,27,28,31)
InChIKeyQWXYNEJKFAEEMI-UHFFFAOYSA-N
MW499.98 g/mol
LogP3.58
Rot. Bonds7

About 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

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 (PubChem CID 171398844) has the molecular formula C24H27ClFN7O2 and a molecular weight of 499.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID171398844
Molecular FormulaC24H27ClFN7O2
Molecular Weight499.98 g/mol
Exact Mass499.19
IUPAC Name3-(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
SMILESCNc1nccc(-c2[nH]c3c(c2Nc2cccc(Cl)c2OC)C(=O)NCC32CCN(CCF)C2)n1
InChIInChI=1S/C24H27ClFN7O2/c1-27-23-28-9-6-15(31-23)18-19(30-16-5-3-4-14(25)20(16)35-2)17-21(32-18)24(12-29-22(17)34)7-10-33(13-24)11-8-26/h3-6,9,30,32H,7-8,10-13H2,1-2H3,(H,29,34)(H,27,28,31)
InChIKeyQWXYNEJKFAEEMI-UHFFFAOYSA-N
XLogP3.58
TPSA107.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
(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
(7R)-2-(2-aminopyrimidin-4-yl)-3-(3-fluoro-2-methoxyanilino)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one
CID 171398974
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
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
3-(3-fluoro-2-methylanilino)-2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one
CID 171398764
3-(3-chloro-2-methoxyanilino)-2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 171399022
3-(3-chloro-2-methoxyanilino)-2-[2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163250180
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-[2-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163250188
(7S)-3-(3-chloro-2-methoxyanilino)-7-(2-methoxyethyl)-2-(2-methylpyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 171399084
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNc1nccc(-c2[nH]c3c(c2Nc2cccc(Cl)c2OC)C(=O)NCC32CCN(CCF)C2)n1.
What is the InChIKey of 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?
The InChIKey is QWXYNEJKFAEEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN7O2/c1-27-23-28-9-6-15(31-23)18-19(30-16-5-3-4-14(25)20(16)35-2)17-21(32-18)24(12-29-22(17)34)7-10-33(13-24)11-8-26/h3-6,9,30,32H,7-8,10-13H2,1-2H3,(H,29,34)(H,27,28,31).
What are the key properties of 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?
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 has a molecular weight of 499.98 g/mol, XLogP of 3.58, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171398844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).