2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-5-(4-methyl-3-pyridinyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridine

C19H21F2N3 — CID 123659213

IUPAC2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-5-(4-methyl-3-pyridinyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridine
SMILESCc1ccncc1N1CCC2N=C(C3=C(F)C=CCC3F)CC2C1
InChIInChI=1S/C19H21F2N3/c1-12-5-7-22-10-18(12)24-8-6-16-13(11-24)9-17(23-16)19-14(20)3-2-4-15(19)21/h2-3,5,7,10,13,15-16H,4,6,8-9,11H2,1H3
InChIKeyNHLBXJXGKZGUBI-UHFFFAOYSA-N
MW329.39 g/mol
LogP3.95
Rot. Bonds2

About 2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-5-(4-methyl-3-pyridinyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridine

2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-5-(4-methyl-3-pyridinyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridine (PubChem CID 123659213) has the molecular formula C19H21F2N3 and a molecular weight of 329.39 g/mol. Its IUPAC name is 2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-5-(4-methyl-3-pyridinyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-5-(4-methyl-3-pyridinyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridine
PubChem CID123659213
Molecular FormulaC19H21F2N3
Molecular Weight329.39 g/mol
Exact Mass329.17
IUPAC Name2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-5-(4-methyl-3-pyridinyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridine
SMILESCc1ccncc1N1CCC2N=C(C3=C(F)C=CCC3F)CC2C1
InChIInChI=1S/C19H21F2N3/c1-12-5-7-22-10-18(12)24-8-6-16-13(11-24)9-17(23-16)19-14(20)3-2-4-15(19)21/h2-3,5,7,10,13,15-16H,4,6,8-9,11H2,1H3
InChIKeyNHLBXJXGKZGUBI-UHFFFAOYSA-N
XLogP3.95
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-5-(4-methyl-3-pyridinyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridine with MolForge

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Related Compounds

4-[2-(2,6-difluorophenyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-fluoro-5-methylaniline
CID 123591871
2-methyl-N-[[1-(4-methyl-3-pyridinyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 63327737
3-cyclohexyl-1-(4-methyl-3-pyridinyl)piperazine
CID 64952009
1-(4-methyl-3-pyridinyl)piperidin-4-one
CID 63327430
3,5-dimethyl-1-(4-methyl-3-pyridinyl)piperazine
CID 66273910
4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridin-3-amine
CID 81197311
3-fluoro-4-(4-pyridin-4-ylpiperidin-1-yl)pyridine
CID 72854783
(3S)-1-(3-methyl-4-pyridinyl)pyrrolidin-3-ol
CID 104892823
(2R,3R,4R,5S)-2-methyl-1-[[(3S)-1-(4-methyl-3-pyridinyl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 165109184
3-methyl-4-(4-phenylpiperidin-1-yl)pyridine
CID 137318862
1-(4-methyl-3-pyridinyl)-4-(piperidin-3-ylmethyl)piperazine
CID 120850002
3-butan-2-yl-1-(4-methyl-3-pyridinyl)piperazine
CID 64954803

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-5-(4-methyl-3-pyridinyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridine?
The IUPAC name of 2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-5-(4-methyl-3-pyridinyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridine (CID 123659213) is 2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-5-(4-methyl-3-pyridinyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridine.
What is the SMILES notation for 2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-5-(4-methyl-3-pyridinyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridine?
The canonical SMILES for 2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-5-(4-methyl-3-pyridinyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridine is Cc1ccncc1N1CCC2N=C(C3=C(F)C=CCC3F)CC2C1.
What is the InChIKey of 2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-5-(4-methyl-3-pyridinyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridine?
The InChIKey is NHLBXJXGKZGUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3/c1-12-5-7-22-10-18(12)24-8-6-16-13(11-24)9-17(23-16)19-14(20)3-2-4-15(19)21/h2-3,5,7,10,13,15-16H,4,6,8-9,11H2,1H3.
What are the key properties of 2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-5-(4-methyl-3-pyridinyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridine?
2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-5-(4-methyl-3-pyridinyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridine has a molecular weight of 329.39 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-5-(4-methyl-3-pyridinyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridine is sourced from PubChem (CID 123659213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).