2-[3-(2,2-difluoroethyl)azetidin-1-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile

C18H20F2N4 — CID 128902050

IUPAC2-[3-(2,2-difluoroethyl)azetidin-1-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile
SMILESN#Cc1c(N2CC(CC(F)F)C2)nc2c(c1C#N)CCCCCC2
InChIInChI=1S/C18H20F2N4/c19-17(20)7-12-10-24(11-12)18-15(9-22)14(8-21)13-5-3-1-2-4-6-16(13)23-18/h12,17H,1-7,10-11H2
InChIKeySYBVWKRPNCXBLQ-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.58
Rot. Bonds3

About 2-[3-(2,2-difluoroethyl)azetidin-1-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile

2-[3-(2,2-difluoroethyl)azetidin-1-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile (PubChem CID 128902050) has the molecular formula C18H20F2N4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-[3-(2,2-difluoroethyl)azetidin-1-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile.

Molecular Properties

Compound Name2-[3-(2,2-difluoroethyl)azetidin-1-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile
PubChem CID128902050
Molecular FormulaC18H20F2N4
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Name2-[3-(2,2-difluoroethyl)azetidin-1-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile
SMILESN#Cc1c(N2CC(CC(F)F)C2)nc2c(c1C#N)CCCCCC2
InChIInChI=1S/C18H20F2N4/c19-17(20)7-12-10-24(11-12)18-15(9-22)14(8-21)13-5-3-1-2-4-6-16(13)23-18/h12,17H,1-7,10-11H2
InChIKeySYBVWKRPNCXBLQ-UHFFFAOYSA-N
XLogP3.58
TPSA63.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[3-(2,2-difluoroethyl)azetidin-1-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile with MolForge

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Related Compounds

2-(2-chloro-6-oxopyrazin-1-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile
CID 154759517
4-(difluoromethyl)-2-methylsulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 57336401
2-[[(2R)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile
CID 100639693
2-[(3-hydroxy-1-methylpyrrolidin-3-yl)methylamino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile
CID 167761000
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 115559868
3-amino-2-chloro-5,6,7,8-tetrahydroquinoline-4-carbonitrile
CID 82611386
2-(azepan-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carbonitrile
CID 39358324
2-[1-(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)piperidin-4-yl]-N-(2,2-difluoroethyl)acetamide
CID 175648562
2-[(2-amino-3-pyridinyl)methylamino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile
CID 122153997
1-propyl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 658267
2-[3-(methoxymethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 64598310
3-(4-acetylpiperazin-1-yl)-1-propan-2-yl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
CID 4911068

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-difluoroethyl)azetidin-1-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile?
The IUPAC name of 2-[3-(2,2-difluoroethyl)azetidin-1-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile (CID 128902050) is 2-[3-(2,2-difluoroethyl)azetidin-1-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile.
What is the SMILES notation for 2-[3-(2,2-difluoroethyl)azetidin-1-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile?
The canonical SMILES for 2-[3-(2,2-difluoroethyl)azetidin-1-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile is N#Cc1c(N2CC(CC(F)F)C2)nc2c(c1C#N)CCCCCC2.
What is the InChIKey of 2-[3-(2,2-difluoroethyl)azetidin-1-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile?
The InChIKey is SYBVWKRPNCXBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4/c19-17(20)7-12-10-24(11-12)18-15(9-22)14(8-21)13-5-3-1-2-4-6-16(13)23-18/h12,17H,1-7,10-11H2.
What are the key properties of 2-[3-(2,2-difluoroethyl)azetidin-1-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile?
2-[3-(2,2-difluoroethyl)azetidin-1-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile has a molecular weight of 330.38 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-difluoroethyl)azetidin-1-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile is sourced from PubChem (CID 128902050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).