(2S,3S,4S)-2-cyano-4-(hydroxymethyl)-N-propyl-3-(4-pyridin-3-ylphenyl)azetidine-1-carboxamide

C20H22N4O2 — CID 54650519

IUPAC(2S,3S,4S)-2-cyano-4-(hydroxymethyl)-N-propyl-3-(4-pyridin-3-ylphenyl)azetidine-1-carboxamide
SMILESCCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(-c3cccnc3)cc2)[C@H]1CO
InChIInChI=1S/C20H22N4O2/c1-2-9-23-20(26)24-17(11-21)19(18(24)13-25)15-7-5-14(6-8-15)16-4-3-10-22-12-16/h3-8,10,12,17-19,25H,2,9,13H2,1H3,(H,23,26)/t17-,18-,19+/m1/s1
InChIKeyCKBYUMLMLUSXGP-QRVBRYPASA-N
MW350.42 g/mol
LogP2.52
Rot. Bonds5

About (2S,3S,4S)-2-cyano-4-(hydroxymethyl)-N-propyl-3-(4-pyridin-3-ylphenyl)azetidine-1-carboxamide

(2S,3S,4S)-2-cyano-4-(hydroxymethyl)-N-propyl-3-(4-pyridin-3-ylphenyl)azetidine-1-carboxamide (PubChem CID 54650519) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is (2S,3S,4S)-2-cyano-4-(hydroxymethyl)-N-propyl-3-(4-pyridin-3-ylphenyl)azetidine-1-carboxamide.

Molecular Properties

Compound Name(2S,3S,4S)-2-cyano-4-(hydroxymethyl)-N-propyl-3-(4-pyridin-3-ylphenyl)azetidine-1-carboxamide
PubChem CID54650519
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name(2S,3S,4S)-2-cyano-4-(hydroxymethyl)-N-propyl-3-(4-pyridin-3-ylphenyl)azetidine-1-carboxamide
SMILESCCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(-c3cccnc3)cc2)[C@H]1CO
InChIInChI=1S/C20H22N4O2/c1-2-9-23-20(26)24-17(11-21)19(18(24)13-25)15-7-5-14(6-8-15)16-4-3-10-22-12-16/h3-8,10,12,17-19,25H,2,9,13H2,1H3,(H,23,26)/t17-,18-,19+/m1/s1
InChIKeyCKBYUMLMLUSXGP-QRVBRYPASA-N
XLogP2.52
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-2-cyano-4-(hydroxymethyl)-N-propyl-3-(4-pyridin-3-ylphenyl)azetidine-1-carboxamide?
The IUPAC name of (2S,3S,4S)-2-cyano-4-(hydroxymethyl)-N-propyl-3-(4-pyridin-3-ylphenyl)azetidine-1-carboxamide (CID 54650519) is (2S,3S,4S)-2-cyano-4-(hydroxymethyl)-N-propyl-3-(4-pyridin-3-ylphenyl)azetidine-1-carboxamide.
What is the SMILES notation for (2S,3S,4S)-2-cyano-4-(hydroxymethyl)-N-propyl-3-(4-pyridin-3-ylphenyl)azetidine-1-carboxamide?
The canonical SMILES for (2S,3S,4S)-2-cyano-4-(hydroxymethyl)-N-propyl-3-(4-pyridin-3-ylphenyl)azetidine-1-carboxamide is CCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(-c3cccnc3)cc2)[C@H]1CO.
What is the InChIKey of (2S,3S,4S)-2-cyano-4-(hydroxymethyl)-N-propyl-3-(4-pyridin-3-ylphenyl)azetidine-1-carboxamide?
The InChIKey is CKBYUMLMLUSXGP-QRVBRYPASA-N. The full InChI is InChI=1S/C20H22N4O2/c1-2-9-23-20(26)24-17(11-21)19(18(24)13-25)15-7-5-14(6-8-15)16-4-3-10-22-12-16/h3-8,10,12,17-19,25H,2,9,13H2,1H3,(H,23,26)/t17-,18-,19+/m1/s1.
What are the key properties of (2S,3S,4S)-2-cyano-4-(hydroxymethyl)-N-propyl-3-(4-pyridin-3-ylphenyl)azetidine-1-carboxamide?
(2S,3S,4S)-2-cyano-4-(hydroxymethyl)-N-propyl-3-(4-pyridin-3-ylphenyl)azetidine-1-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-2-cyano-4-(hydroxymethyl)-N-propyl-3-(4-pyridin-3-ylphenyl)azetidine-1-carboxamide is sourced from PubChem (CID 54650519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).