6-[1-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile

C20H21F3N6O3 — CID 155385426

IUPAC6-[1-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC[C@H]1CCN1c1nc(-c2cnn(CC(=O)N3C[C@@H](O)[C@H](O)C3)c2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C20H21F3N6O3/c1-11-2-3-29(11)19-13(5-24)14(20(21,22)23)4-15(26-19)12-6-25-28(7-12)10-18(32)27-8-16(30)17(31)9-27/h4,6-7,11,16-17,30-31H,2-3,8-10H2,1H3/t11-,16+,17+/m0/s1
InChIKeyFZDYDDBXXVCRTR-YMRXKLBXSA-N
MW450.42 g/mol
LogP1.00
Rot. Bonds4

About 6-[1-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile

6-[1-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 155385426) has the molecular formula C20H21F3N6O3 and a molecular weight of 450.42 g/mol. Its IUPAC name is 6-[1-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[1-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID155385426
Molecular FormulaC20H21F3N6O3
Molecular Weight450.42 g/mol
Exact Mass450.16
IUPAC Name6-[1-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC[C@H]1CCN1c1nc(-c2cnn(CC(=O)N3C[C@@H](O)[C@H](O)C3)c2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C20H21F3N6O3/c1-11-2-3-29(11)19-13(5-24)14(20(21,22)23)4-15(26-19)12-6-25-28(7-12)10-18(32)27-8-16(30)17(31)9-27/h4,6-7,11,16-17,30-31H,2-3,8-10H2,1H3/t11-,16+,17+/m0/s1
InChIKeyFZDYDDBXXVCRTR-YMRXKLBXSA-N
XLogP1.00
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[1-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile with MolForge

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Related Compounds

US11124500, Example 5
CID 155385396
US11124500, Example 19
CID 155385404
US11124500, Example 21
CID 155385417
6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 155385419
US11124500, Example 18
CID 155385424
US11124500, Example 20
CID 155385432
US11124500, Example 23
CID 155385447
6-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 155385450
US10023570, Example 61
CID 124199638
US11124500, Example 7
CID 155385383
US11124500, Example 9
CID 155385408
US11124500, Example 27
CID 155385449

Frequently Asked Questions

What is the IUPAC name of 6-[1-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-[1-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 155385426) is 6-[1-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-[1-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-[1-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile is C[C@H]1CCN1c1nc(-c2cnn(CC(=O)N3C[C@@H](O)[C@H](O)C3)c2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 6-[1-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is FZDYDDBXXVCRTR-YMRXKLBXSA-N. The full InChI is InChI=1S/C20H21F3N6O3/c1-11-2-3-29(11)19-13(5-24)14(20(21,22)23)4-15(26-19)12-6-25-28(7-12)10-18(32)27-8-16(30)17(31)9-27/h4,6-7,11,16-17,30-31H,2-3,8-10H2,1H3/t11-,16+,17+/m0/s1.
What are the key properties of 6-[1-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-[1-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 450.42 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 155385426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).