2-[1-[4-cyano-5,5-difluoro-3-(2-methylazetidin-1-yl)-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetic acid

C19H22F2N4O2 — CID 167146243

IUPAC2-[1-[4-cyano-5,5-difluoro-3-(2-methylazetidin-1-yl)-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetic acid
SMILESCC1CCN1c1nc(N2CCC(CC(=O)O)C2)c2c(c1C#N)C(F)(F)CC2
InChIInChI=1S/C19H22F2N4O2/c1-11-3-7-25(11)18-14(9-22)16-13(2-5-19(16,20)21)17(23-18)24-6-4-12(10-24)8-15(26)27/h11-12H,2-8,10H2,1H3,(H,26,27)
InChIKeyIYCWRODKVCOCPW-UHFFFAOYSA-N
MW376.41 g/mol
LogP2.89
Rot. Bonds4

About 2-[1-[4-cyano-5,5-difluoro-3-(2-methylazetidin-1-yl)-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetic acid

2-[1-[4-cyano-5,5-difluoro-3-(2-methylazetidin-1-yl)-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetic acid (PubChem CID 167146243) has the molecular formula C19H22F2N4O2 and a molecular weight of 376.41 g/mol. Its IUPAC name is 2-[1-[4-cyano-5,5-difluoro-3-(2-methylazetidin-1-yl)-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-cyano-5,5-difluoro-3-(2-methylazetidin-1-yl)-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetic acid
PubChem CID167146243
Molecular FormulaC19H22F2N4O2
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Name2-[1-[4-cyano-5,5-difluoro-3-(2-methylazetidin-1-yl)-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetic acid
SMILESCC1CCN1c1nc(N2CCC(CC(=O)O)C2)c2c(c1C#N)C(F)(F)CC2
InChIInChI=1S/C19H22F2N4O2/c1-11-3-7-25(11)18-14(9-22)16-13(2-5-19(16,20)21)17(23-18)24-6-4-12(10-24)8-15(26)27/h11-12H,2-8,10H2,1H3,(H,26,27)
InChIKeyIYCWRODKVCOCPW-UHFFFAOYSA-N
XLogP2.89
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-cyano-5,5-difluoro-3-(2-methylazetidin-1-yl)-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[4-cyano-5,5-difluoro-3-(2-methylazetidin-1-yl)-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetic acid (CID 167146243) is 2-[1-[4-cyano-5,5-difluoro-3-(2-methylazetidin-1-yl)-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-cyano-5,5-difluoro-3-(2-methylazetidin-1-yl)-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[4-cyano-5,5-difluoro-3-(2-methylazetidin-1-yl)-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetic acid is CC1CCN1c1nc(N2CCC(CC(=O)O)C2)c2c(c1C#N)C(F)(F)CC2.
What is the InChIKey of 2-[1-[4-cyano-5,5-difluoro-3-(2-methylazetidin-1-yl)-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetic acid?
The InChIKey is IYCWRODKVCOCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4O2/c1-11-3-7-25(11)18-14(9-22)16-13(2-5-19(16,20)21)17(23-18)24-6-4-12(10-24)8-15(26)27/h11-12H,2-8,10H2,1H3,(H,26,27).
What are the key properties of 2-[1-[4-cyano-5,5-difluoro-3-(2-methylazetidin-1-yl)-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetic acid?
2-[1-[4-cyano-5,5-difluoro-3-(2-methylazetidin-1-yl)-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetic acid has a molecular weight of 376.41 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-cyano-5,5-difluoro-3-(2-methylazetidin-1-yl)-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 167146243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).