(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid

C20H25F2N3O4 — CID 118300591

IUPAC(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid
SMILESCC(F)(F)[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccncc2)[C@H]1C(=O)O)C1CCCCC1
InChIInChI=1S/C20H25F2N3O4/c1-20(21,22)16(13-5-3-2-4-6-13)24-19(29)25-15(18(27)28)14(17(25)26)11-12-7-9-23-10-8-12/h7-10,13-16H,2-6,11H2,1H3,(H,24,29)(H,27,28)/t14-,15+,16+/m1/s1
InChIKeyQEQLLAOPMUQAPV-PMPSAXMXSA-N
MW409.43 g/mol
LogP2.85
Rot. Bonds6

About (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid

(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid (PubChem CID 118300591) has the molecular formula C20H25F2N3O4 and a molecular weight of 409.43 g/mol. Its IUPAC name is (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid
PubChem CID118300591
Molecular FormulaC20H25F2N3O4
Molecular Weight409.43 g/mol
Exact Mass409.18
IUPAC Name(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid
SMILESCC(F)(F)[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccncc2)[C@H]1C(=O)O)C1CCCCC1
InChIInChI=1S/C20H25F2N3O4/c1-20(21,22)16(13-5-3-2-4-6-13)24-19(29)25-15(18(27)28)14(17(25)26)11-12-7-9-23-10-8-12/h7-10,13-16H,2-6,11H2,1H3,(H,24,29)(H,27,28)/t14-,15+,16+/m1/s1
InChIKeyQEQLLAOPMUQAPV-PMPSAXMXSA-N
XLogP2.85
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid (CID 118300591) is (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid is CC(F)(F)[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccncc2)[C@H]1C(=O)O)C1CCCCC1.
What is the InChIKey of (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid?
The InChIKey is QEQLLAOPMUQAPV-PMPSAXMXSA-N. The full InChI is InChI=1S/C20H25F2N3O4/c1-20(21,22)16(13-5-3-2-4-6-13)24-19(29)25-15(18(27)28)14(17(25)26)11-12-7-9-23-10-8-12/h7-10,13-16H,2-6,11H2,1H3,(H,24,29)(H,27,28)/t14-,15+,16+/m1/s1.
What are the key properties of (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid?
(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid has a molecular weight of 409.43 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid is sourced from PubChem (CID 118300591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).