2-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-4-methylpyridine-3-carbonitrile

C16H21N3O2 — CID 129447499

IUPAC2-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-4-methylpyridine-3-carbonitrile
SMILESCc1ccnc(N2CCC[C@@H]2[C@@H]2COCC[C@H]2O)c1C#N
InChIInChI=1S/C16H21N3O2/c1-11-4-6-18-16(12(11)9-17)19-7-2-3-14(19)13-10-21-8-5-15(13)20/h4,6,13-15,20H,2-3,5,7-8,10H2,1H3/t13-,14+,15+/m0/s1
InChIKeyOSPDUJGAXZWANQ-RRFJBIMHSA-N
MW287.36 g/mol
LogP1.63
Rot. Bonds2

About 2-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-4-methylpyridine-3-carbonitrile

2-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-4-methylpyridine-3-carbonitrile (PubChem CID 129447499) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-4-methylpyridine-3-carbonitrile
PubChem CID129447499
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-4-methylpyridine-3-carbonitrile
SMILESCc1ccnc(N2CCC[C@@H]2[C@@H]2COCC[C@H]2O)c1C#N
InChIInChI=1S/C16H21N3O2/c1-11-4-6-18-16(12(11)9-17)19-7-2-3-14(19)13-10-21-8-5-15(13)20/h4,6,13-15,20H,2-3,5,7-8,10H2,1H3/t13-,14+,15+/m0/s1
InChIKeyOSPDUJGAXZWANQ-RRFJBIMHSA-N
XLogP1.63
TPSA69.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(aminomethyl)pyrrolidin-1-yl]-4-methylpyridine-3-carbonitrile
CID 115313360
4-(3-cyano-4-methyl-2-pyridinyl)-N-methylmorpholine-3-carboxamide
CID 83099052
2-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 129447224
2-[2-(hydroxymethyl)azepan-1-yl]-4-methylpyridine-3-carbonitrile
CID 116634711
(3R,4R)-3-[(2S)-1-(5-chloro-2-pyridinyl)pyrrolidin-2-yl]oxan-4-ol
CID 129352736
(3S,4R)-3-[(2R)-1-(5-chloro-2-pyridinyl)pyrrolidin-2-yl]oxan-4-ol
CID 129352735
(3S,4R)-3-[(2S)-1-(5-fluoro-2-pyridinyl)pyrrolidin-2-yl]oxan-4-ol
CID 129350797
3-(1-thieno[3,2-b]pyridin-7-ylpyrrolidin-2-yl)oxan-4-ol
CID 154755579
2-(3-cyano-4-methyl-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102891961
(3R,4R)-3-[(2S)-1-(5-chloropyrimidin-2-yl)pyrrolidin-2-yl]oxan-4-ol
CID 129491886
(3S,4R)-3-[(2S)-1-(5-fluoroquinazolin-4-yl)pyrrolidin-2-yl]oxan-4-ol
CID 100684861
(3S,4R)-3-[(2S)-1-(7-chloroquinolin-4-yl)pyrrolidin-2-yl]oxan-4-ol
CID 129352772

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-4-methylpyridine-3-carbonitrile?
The IUPAC name of 2-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-4-methylpyridine-3-carbonitrile (CID 129447499) is 2-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-4-methylpyridine-3-carbonitrile is Cc1ccnc(N2CCC[C@@H]2[C@@H]2COCC[C@H]2O)c1C#N.
What is the InChIKey of 2-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-4-methylpyridine-3-carbonitrile?
The InChIKey is OSPDUJGAXZWANQ-RRFJBIMHSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11-4-6-18-16(12(11)9-17)19-7-2-3-14(19)13-10-21-8-5-15(13)20/h4,6,13-15,20H,2-3,5,7-8,10H2,1H3/t13-,14+,15+/m0/s1.
What are the key properties of 2-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-4-methylpyridine-3-carbonitrile?
2-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-4-methylpyridine-3-carbonitrile has a molecular weight of 287.36 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 129447499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).