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

C20H24F2N4O2 — CID 164544782

IUPACmethyl 2-[1-[4-cyano-5,5-difluoro-3-[(2S)-2-methylazetidin-1-yl]-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetate
SMILESCOC(=O)CC1CCN(c2nc(N3CC[C@@H]3C)c(C#N)c3c2CCC3(F)F)C1
InChIInChI=1S/C20H24F2N4O2/c1-12-4-8-26(12)19-15(10-23)17-14(3-6-20(17,21)22)18(24-19)25-7-5-13(11-25)9-16(27)28-2/h12-13H,3-9,11H2,1-2H3/t12-,13?/m0/s1
InChIKeyLGWGQPONTBGBRY-UEWDXFNNSA-N
MW390.43 g/mol
LogP2.98
Rot. Bonds4

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

methyl 2-[1-[4-cyano-5,5-difluoro-3-[(2S)-2-methylazetidin-1-yl]-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetate (PubChem CID 164544782) has the molecular formula C20H24F2N4O2 and a molecular weight of 390.43 g/mol. Its IUPAC name is methyl 2-[1-[4-cyano-5,5-difluoro-3-[(2S)-2-methylazetidin-1-yl]-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[4-cyano-5,5-difluoro-3-[(2S)-2-methylazetidin-1-yl]-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetate
PubChem CID164544782
Molecular FormulaC20H24F2N4O2
Molecular Weight390.43 g/mol
Exact Mass390.19
IUPAC Namemethyl 2-[1-[4-cyano-5,5-difluoro-3-[(2S)-2-methylazetidin-1-yl]-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetate
SMILESCOC(=O)CC1CCN(c2nc(N3CC[C@@H]3C)c(C#N)c3c2CCC3(F)F)C1
InChIInChI=1S/C20H24F2N4O2/c1-12-4-8-26(12)19-15(10-23)17-14(3-6-20(17,21)22)18(24-19)25-7-5-13(11-25)9-16(27)28-2/h12-13H,3-9,11H2,1-2H3/t12-,13?/m0/s1
InChIKeyLGWGQPONTBGBRY-UEWDXFNNSA-N
XLogP2.98
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[1-[4-cyano-5,5-difluoro-3-[(2S)-2-methylazetidin-1-yl]-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetate with MolForge

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Related Compounds

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
methyl 2-[1-[5,5-difluoro-4-isocyano-3-[(2S)-2-methylazetidin-1-yl]-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetate
CID 170939478
methyl 2-[1-[5,5-difluoro-4-isocyano-3-[(2S)-2-methylazetidin-1-yl]-6,7-dihydrocyclopenta[c]pyridin-1-yl]azetidin-3-yl]acetate
CID 170939426
2-[(1S,5R)-3-[4-cyano-5,5-difluoro-3-(2-methylazetidin-1-yl)-6,7-dihydrocyclopenta[c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid
CID 170308904
2-[3-[4-cyano-5,5-difluoro-3-(2-methylazetidin-1-yl)-7,8-dihydro-6H-isoquinolin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid
CID 167145997
methyl 2-[(3S)-1-[7,7-difluoro-2-(3-fluoro-2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetate
CID 170939416
methyl 2-[1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-yl]acetate
CID 164544789
methyl 2-[1-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)pyrrolidin-3-yl]acetate
CID 164544783
2-[3-[5,5-difluoro-4-isocyano-3-(2-methylazetidin-1-yl)-6,7-dihydrocyclopenta[c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid
CID 170939472
methyl 2-[(3R)-1-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetate
CID 146423121
2-[(1S,5R)-3-[4-cyano-3-(2-methylazetidin-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid
CID 166793207
methyl 2-[2-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-6-yl]acetate
CID 169131246

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[4-cyano-5,5-difluoro-3-[(2S)-2-methylazetidin-1-yl]-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[1-[4-cyano-5,5-difluoro-3-[(2S)-2-methylazetidin-1-yl]-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetate (CID 164544782) is methyl 2-[1-[4-cyano-5,5-difluoro-3-[(2S)-2-methylazetidin-1-yl]-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-[4-cyano-5,5-difluoro-3-[(2S)-2-methylazetidin-1-yl]-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[1-[4-cyano-5,5-difluoro-3-[(2S)-2-methylazetidin-1-yl]-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetate is COC(=O)CC1CCN(c2nc(N3CC[C@@H]3C)c(C#N)c3c2CCC3(F)F)C1.
What is the InChIKey of methyl 2-[1-[4-cyano-5,5-difluoro-3-[(2S)-2-methylazetidin-1-yl]-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetate?
The InChIKey is LGWGQPONTBGBRY-UEWDXFNNSA-N. The full InChI is InChI=1S/C20H24F2N4O2/c1-12-4-8-26(12)19-15(10-23)17-14(3-6-20(17,21)22)18(24-19)25-7-5-13(11-25)9-16(27)28-2/h12-13H,3-9,11H2,1-2H3/t12-,13?/m0/s1.
What are the key properties of methyl 2-[1-[4-cyano-5,5-difluoro-3-[(2S)-2-methylazetidin-1-yl]-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetate?
methyl 2-[1-[4-cyano-5,5-difluoro-3-[(2S)-2-methylazetidin-1-yl]-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetate has a molecular weight of 390.43 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[4-cyano-5,5-difluoro-3-[(2S)-2-methylazetidin-1-yl]-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetate is sourced from PubChem (CID 164544782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).