2-[(2S)-2-methylazetidin-1-yl]-6-(1-piperidin-4-ylpyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile

C19H21F3N6 — CID 155385442

IUPAC2-[(2S)-2-methylazetidin-1-yl]-6-(1-piperidin-4-ylpyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC[C@H]1CCN1c1nc(-c2cnn(C3CCNCC3)c2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C19H21F3N6/c1-12-4-7-27(12)18-15(9-23)16(19(20,21)22)8-17(26-18)13-10-25-28(11-13)14-2-5-24-6-3-14/h8,10-12,14,24H,2-7H2,1H3/t12-/m0/s1
InChIKeyCZIOEBQGUSKBAX-LBPRGKRZSA-N
MW390.41 g/mol
LogP3.36
Rot. Bonds3

About 2-[(2S)-2-methylazetidin-1-yl]-6-(1-piperidin-4-ylpyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile

2-[(2S)-2-methylazetidin-1-yl]-6-(1-piperidin-4-ylpyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 155385442) has the molecular formula C19H21F3N6 and a molecular weight of 390.41 g/mol. Its IUPAC name is 2-[(2S)-2-methylazetidin-1-yl]-6-(1-piperidin-4-ylpyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(2S)-2-methylazetidin-1-yl]-6-(1-piperidin-4-ylpyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID155385442
Molecular FormulaC19H21F3N6
Molecular Weight390.41 g/mol
Exact Mass390.18
IUPAC Name2-[(2S)-2-methylazetidin-1-yl]-6-(1-piperidin-4-ylpyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC[C@H]1CCN1c1nc(-c2cnn(C3CCNCC3)c2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C19H21F3N6/c1-12-4-7-27(12)18-15(9-23)16(19(20,21)22)8-17(26-18)13-10-25-28(11-13)14-2-5-24-6-3-14/h8,10-12,14,24H,2-7H2,1H3/t12-/m0/s1
InChIKeyCZIOEBQGUSKBAX-LBPRGKRZSA-N
XLogP3.36
TPSA69.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(S)-5-fluoro-2-(1-(5-fluoropyridin-2-yl)ethylamino)-6-(5-methyl-1H-pyrazol-3-ylamino)nicotinonitrile
CID 53232451
5-{5-[1-(Oxetan-3-Yl)piperidin-4-Yl]-1-(Propan-2-Yl)-1h-Pyrazol-3-Yl}-3-(Trifluoromethyl)pyridin-2-Amine
CID 78318990
2-[[1-Cyclopentyl-5-[1-(Oxetan-3-Yl)piperidin-4-Yl]pyrazol-3-Yl]amino]pyridine-4-Carbonitrile
CID 91936970
Isopropyl-[6-piperazin-1-yl-4-(1H-pyrazol-4-yl)[2,4'']bipyridinyl-2''-yl]amine
CID 46899553
5-[5-[(1S,5R)-3-(2,2-difluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 90292674
Arylpyrazole, 23
CID 44143423
Arylpyrazole, 24
CID 44143424
N-(5-Piperidin-4-Yl-1-Propan-2-Yl-Pyrazol-3-Yl)-4-(Trifluoromethyl)pyridin-2-Amine
CID 91936969
example 71 [US20090306039]
CID 57999583
3-[2-(Cyclopropylamino)-4-pyridinyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridine-6-carbonitrile
CID 10270438
2''-(1-Methyl-1H-pyrazol-3-ylamino)-6-piperazin-1-yl[2,4'']bipyridinyl-4-carbonitrile
CID 46901712
1-[4-[(5-Cyano-2-pyridinyl)amino]cyclohexyl]-3-ethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]urea
CID 145950620

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-methylazetidin-1-yl]-6-(1-piperidin-4-ylpyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[(2S)-2-methylazetidin-1-yl]-6-(1-piperidin-4-ylpyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 155385442) is 2-[(2S)-2-methylazetidin-1-yl]-6-(1-piperidin-4-ylpyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(2S)-2-methylazetidin-1-yl]-6-(1-piperidin-4-ylpyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(2S)-2-methylazetidin-1-yl]-6-(1-piperidin-4-ylpyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile is C[C@H]1CCN1c1nc(-c2cnn(C3CCNCC3)c2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 2-[(2S)-2-methylazetidin-1-yl]-6-(1-piperidin-4-ylpyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is CZIOEBQGUSKBAX-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21F3N6/c1-12-4-7-27(12)18-15(9-23)16(19(20,21)22)8-17(26-18)13-10-25-28(11-13)14-2-5-24-6-3-14/h8,10-12,14,24H,2-7H2,1H3/t12-/m0/s1.
What are the key properties of 2-[(2S)-2-methylazetidin-1-yl]-6-(1-piperidin-4-ylpyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-[(2S)-2-methylazetidin-1-yl]-6-(1-piperidin-4-ylpyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 390.41 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-methylazetidin-1-yl]-6-(1-piperidin-4-ylpyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 155385442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).