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

C19H22F2N4O2 — CID 170939426

IUPACmethyl 2-[1-[5,5-difluoro-4-isocyano-3-[(2S)-2-methylazetidin-1-yl]-6,7-dihydrocyclopenta[c]pyridin-1-yl]azetidin-3-yl]acetate
SMILES[C-]#[N+]c1c(N2CC[C@@H]2C)nc(N2CC(CC(=O)OC)C2)c2c1C(F)(F)CC2
InChIInChI=1S/C19H22F2N4O2/c1-11-5-7-25(11)18-16(22-2)15-13(4-6-19(15,20)21)17(23-18)24-9-12(10-24)8-14(26)27-3/h11-12H,4-10H2,1,3H3/t11-/m0/s1
InChIKeyBAOINUWSIMKDHK-NSHDSACASA-N
MW376.41 g/mol
LogP3.27
Rot. Bonds4

About 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

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 (PubChem CID 170939426) has the molecular formula C19H22F2N4O2 and a molecular weight of 376.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 2-[1-[5,5-difluoro-4-isocyano-3-[(2S)-2-methylazetidin-1-yl]-6,7-dihydrocyclopenta[c]pyridin-1-yl]azetidin-3-yl]acetate
PubChem CID170939426
Molecular FormulaC19H22F2N4O2
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Namemethyl 2-[1-[5,5-difluoro-4-isocyano-3-[(2S)-2-methylazetidin-1-yl]-6,7-dihydrocyclopenta[c]pyridin-1-yl]azetidin-3-yl]acetate
SMILES[C-]#[N+]c1c(N2CC[C@@H]2C)nc(N2CC(CC(=O)OC)C2)c2c1C(F)(F)CC2
InChIInChI=1S/C19H22F2N4O2/c1-11-5-7-25(11)18-16(22-2)15-13(4-6-19(15,20)21)17(23-18)24-9-12(10-24)8-14(26)27-3/h11-12H,4-10H2,1,3H3/t11-/m0/s1
InChIKeyBAOINUWSIMKDHK-NSHDSACASA-N
XLogP3.27
TPSA50.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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-[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
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
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
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
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-methylsulfanyl-6,7-dihydro-5H-quinazolin-4-yl)azetidin-3-yl]acetate
CID 164544754
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-[3-[8,8-difluoro-2-[(2S)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
CID 157021083
[2-[1-[(7S)-7-methyl-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]azetidin-3-yl]acetyl] 2-[1-[(7R)-7-methyl-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]azetidin-3-yl]acetate
CID 170308909
1-[(1S,5R)-3-[7,7-difluoro-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one
CID 164958210

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1c(N2CC[C@@H]2C)nc(N2CC(CC(=O)OC)C2)c2c1C(F)(F)CC2.
What is the InChIKey of 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?
The InChIKey is BAOINUWSIMKDHK-NSHDSACASA-N. The full InChI is InChI=1S/C19H22F2N4O2/c1-11-5-7-25(11)18-16(22-2)15-13(4-6-19(15,20)21)17(23-18)24-9-12(10-24)8-14(26)27-3/h11-12H,4-10H2,1,3H3/t11-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 376.41 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170939426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).