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

C21H24F2N4O2 — CID 170308904

IUPAC2-[(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
SMILESCC1CCN1c1nc(N2C[C@H]3C[C@@H](C2)C3CC(=O)O)c2c(c1C#N)C(F)(F)CC2
InChIInChI=1S/C21H24F2N4O2/c1-11-3-5-27(11)20-16(8-24)18-14(2-4-21(18,22)23)19(25-20)26-9-12-6-13(10-26)15(12)7-17(28)29/h11-13,15H,2-7,9-10H2,1H3,(H,28,29)/t11?,12-,13+,15?
InChIKeyMUHAWYDNIKEQMW-WZSRBFQBSA-N
MW402.45 g/mol
LogP3.14
Rot. Bonds4

About 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

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 (PubChem CID 170308904) has the molecular formula C21H24F2N4O2 and a molecular weight of 402.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID170308904
Molecular FormulaC21H24F2N4O2
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Name2-[(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
SMILESCC1CCN1c1nc(N2C[C@H]3C[C@@H](C2)C3CC(=O)O)c2c(c1C#N)C(F)(F)CC2
InChIInChI=1S/C21H24F2N4O2/c1-11-3-5-27(11)20-16(8-24)18-14(2-4-21(18,22)23)19(25-20)26-9-12-6-13(10-26)15(12)7-17(28)29/h11-13,15H,2-7,9-10H2,1H3,(H,28,29)/t11?,12-,13+,15?
InChIKeyMUHAWYDNIKEQMW-WZSRBFQBSA-N
XLogP3.14
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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-[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
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-[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
2-[(1S,5R)-3-[7,7-difluoro-4-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 167146149
2-[(1S,5R)-3-[5-ethynyl-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid
CID 167408896
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-[(1R,5S)-3-[(7S)-7-methyl-2-[(2S)-2-methylazetidin-1-yl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid
CID 166793201
2-[(1S,5R)-3-[8,8-difluoro-3-[(2R)-2-methylazetidin-1-yl]-2,4-diazabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 155038834
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCN1c1nc(N2C[C@H]3C[C@@H](C2)C3CC(=O)O)c2c(c1C#N)C(F)(F)CC2.
What is the InChIKey of 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?
The InChIKey is MUHAWYDNIKEQMW-WZSRBFQBSA-N. The full InChI is InChI=1S/C21H24F2N4O2/c1-11-3-5-27(11)20-16(8-24)18-14(2-4-21(18,22)23)19(25-20)26-9-12-6-13(10-26)15(12)7-17(28)29/h11-13,15H,2-7,9-10H2,1H3,(H,28,29)/t11?,12-,13+,15?.
What are the key properties of 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?
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 has a molecular weight of 402.45 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170308904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).