1-[5-(3-fluoro-4-pyridinyl)-6-methyl-2-pyridinyl]-3-(3-methoxyanilino)pyrrolidin-2-one

C22H21FN4O2 — CID 134248912

IUPAC1-[5-(3-fluoro-4-pyridinyl)-6-methyl-2-pyridinyl]-3-(3-methoxyanilino)pyrrolidin-2-one
SMILESCOc1cccc(NC2CCN(c3ccc(-c4ccncc4F)c(C)n3)C2=O)c1
InChIInChI=1S/C22H21FN4O2/c1-14-17(18-8-10-24-13-19(18)23)6-7-21(25-14)27-11-9-20(22(27)28)26-15-4-3-5-16(12-15)29-2/h3-8,10,12-13,20,26H,9,11H2,1-2H3
InChIKeyDKKQIFTYLQVDAU-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.82
Rot. Bonds5

About 1-[5-(3-fluoro-4-pyridinyl)-6-methyl-2-pyridinyl]-3-(3-methoxyanilino)pyrrolidin-2-one

1-[5-(3-fluoro-4-pyridinyl)-6-methyl-2-pyridinyl]-3-(3-methoxyanilino)pyrrolidin-2-one (PubChem CID 134248912) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 1-[5-(3-fluoro-4-pyridinyl)-6-methyl-2-pyridinyl]-3-(3-methoxyanilino)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[5-(3-fluoro-4-pyridinyl)-6-methyl-2-pyridinyl]-3-(3-methoxyanilino)pyrrolidin-2-one
PubChem CID134248912
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name1-[5-(3-fluoro-4-pyridinyl)-6-methyl-2-pyridinyl]-3-(3-methoxyanilino)pyrrolidin-2-one
SMILESCOc1cccc(NC2CCN(c3ccc(-c4ccncc4F)c(C)n3)C2=O)c1
InChIInChI=1S/C22H21FN4O2/c1-14-17(18-8-10-24-13-19(18)23)6-7-21(25-14)27-11-9-20(22(27)28)26-15-4-3-5-16(12-15)29-2/h3-8,10,12-13,20,26H,9,11H2,1-2H3
InChIKeyDKKQIFTYLQVDAU-UHFFFAOYSA-N
XLogP3.82
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 24180585
Pyrazine-Pyridine Biheteroaryl 15
CID 5330360
(5S)-5-butyl-4-({1-[(4-fluorophenyl)methyl]-1H-imidazol-5-yl}methyl)-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
CID 165416317
4-(cyclohexylmethyl)-6-(6-methoxypyridin-3-yl)-2-((tetrahydro-2H-pyran-4-yl)methylamino)pyrido[2,3-b]pyrazin-3(4H)-one
CID 45267764
2-(4-(cyclohexylmethyl)-6-(6-methoxypyridin-3-yl)-3-oxo-3,4-dihydropyrido[2,3-b]pyrazin-2-ylamino)-N,N-dimethylacetamide
CID 45268652
7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-7H-purin-8(9H)-one
CID 16036826
2-(cyclopropylamino)-7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-7H-purin-8(9H)-one
CID 16064248
7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-2-(2-morpholinoethylamino)-7H-purin-8(9H)-one
CID 16064250
7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-2-(2-(pyridin-2-yl)ethylamino)-7H-purin-8(9H)-one
CID 16064711
7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-2-(pyridin-3-ylamino)-7H-purin-8(9H)-one
CID 44564568
7-(2,6-difluorobenzyl)-2-(2-(dimethylamino)ethylamino)-9-(3-methoxyphenyl)-7H-purin-8(9H)-one
CID 44564569
7-benzyl-2-(cyclopropylamino)-9-(3-methoxyphenyl)-7H-purin-8(9H)-one
CID 44564979

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-fluoro-4-pyridinyl)-6-methyl-2-pyridinyl]-3-(3-methoxyanilino)pyrrolidin-2-one?
The IUPAC name of 1-[5-(3-fluoro-4-pyridinyl)-6-methyl-2-pyridinyl]-3-(3-methoxyanilino)pyrrolidin-2-one (CID 134248912) is 1-[5-(3-fluoro-4-pyridinyl)-6-methyl-2-pyridinyl]-3-(3-methoxyanilino)pyrrolidin-2-one.
What is the SMILES notation for 1-[5-(3-fluoro-4-pyridinyl)-6-methyl-2-pyridinyl]-3-(3-methoxyanilino)pyrrolidin-2-one?
The canonical SMILES for 1-[5-(3-fluoro-4-pyridinyl)-6-methyl-2-pyridinyl]-3-(3-methoxyanilino)pyrrolidin-2-one is COc1cccc(NC2CCN(c3ccc(-c4ccncc4F)c(C)n3)C2=O)c1.
What is the InChIKey of 1-[5-(3-fluoro-4-pyridinyl)-6-methyl-2-pyridinyl]-3-(3-methoxyanilino)pyrrolidin-2-one?
The InChIKey is DKKQIFTYLQVDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-14-17(18-8-10-24-13-19(18)23)6-7-21(25-14)27-11-9-20(22(27)28)26-15-4-3-5-16(12-15)29-2/h3-8,10,12-13,20,26H,9,11H2,1-2H3.
What are the key properties of 1-[5-(3-fluoro-4-pyridinyl)-6-methyl-2-pyridinyl]-3-(3-methoxyanilino)pyrrolidin-2-one?
1-[5-(3-fluoro-4-pyridinyl)-6-methyl-2-pyridinyl]-3-(3-methoxyanilino)pyrrolidin-2-one has a molecular weight of 392.43 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-fluoro-4-pyridinyl)-6-methyl-2-pyridinyl]-3-(3-methoxyanilino)pyrrolidin-2-one is sourced from PubChem (CID 134248912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).