(4S)-4-[4-[[4-[(3-hydroxyazetidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentanenitrile

C29H32F3N9O2 — CID 130343459

IUPAC(4S)-4-[4-[[4-[(3-hydroxyazetidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentanenitrile
SMILESN#CCC[C@@H](Cn1cc(-c2ncnc3[nH]ccc23)cn1)N1CCC(Oc2cc(CN3CC(O)C3)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C29H32F3N9O2/c30-29(31,32)25-10-19(13-39-16-22(42)17-39)11-26(38-25)43-23-4-8-40(9-5-23)21(2-1-6-33)15-41-14-20(12-37-41)27-24-3-7-34-28(24)36-18-35-27/h3,7,10-12,14,18,21-23,42H,1-2,4-5,8-9,13,15-17H2,(H,34,35,36)/t21-/m0/s1
InChIKeyNCWUNEAQNVIWGE-NRFANRHFSA-N
MW595.63 g/mol
LogP3.63
Rot. Bonds10

About (4S)-4-[4-[[4-[(3-hydroxyazetidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentanenitrile

(4S)-4-[4-[[4-[(3-hydroxyazetidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentanenitrile (PubChem CID 130343459) has the molecular formula C29H32F3N9O2 and a molecular weight of 595.63 g/mol. Its IUPAC name is (4S)-4-[4-[[4-[(3-hydroxyazetidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentanenitrile.

Molecular Properties

Compound Name(4S)-4-[4-[[4-[(3-hydroxyazetidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentanenitrile
PubChem CID130343459
Molecular FormulaC29H32F3N9O2
Molecular Weight595.63 g/mol
Exact Mass595.26
IUPAC Name(4S)-4-[4-[[4-[(3-hydroxyazetidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentanenitrile
SMILESN#CCC[C@@H](Cn1cc(-c2ncnc3[nH]ccc23)cn1)N1CCC(Oc2cc(CN3CC(O)C3)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C29H32F3N9O2/c30-29(31,32)25-10-19(13-39-16-22(42)17-39)11-26(38-25)43-23-4-8-40(9-5-23)21(2-1-6-33)15-41-14-20(12-37-41)27-24-3-7-34-28(24)36-18-35-27/h3,7,10-12,14,18,21-23,42H,1-2,4-5,8-9,13,15-17H2,(H,34,35,36)/t21-/m0/s1
InChIKeyNCWUNEAQNVIWGE-NRFANRHFSA-N
XLogP3.63
TPSA132.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.63
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (4S)-4-[4-[[4-[(3-hydroxyazetidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentanenitrile with MolForge

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Related Compounds

(5S)-5-[4-[[4-[(3-hydroxyazetidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
CID 126584052
(5S)-5-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
CID 126584062
(5S)-5-[4-[[4-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
CID 126584018
(5S)-5-[4-[6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
CID 138627849
2-[1-[4-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 71257615
2-[1-[4-[[4-[(4-hydroxypiperidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 71257766
(4S)-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-4-[4-[6-(trifluoromethyl)pyrazine-2-carbonyl]piperazin-1-yl]pentanenitrile
CID 138627800
(4R)-4-[4-[3-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentanenitrile
CID 138627881
2-[3-[4-[[4-(morpholin-4-ylmethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
CID 67954521
4-[(2S)-4-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butan-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide
CID 138627840
2-[3-[4-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]cyclobutyl]acetonitrile
CID 156628641
2-[3-[4-[[4-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
CID 67954694

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-[[4-[(3-hydroxyazetidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentanenitrile?
The IUPAC name of (4S)-4-[4-[[4-[(3-hydroxyazetidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentanenitrile (CID 130343459) is (4S)-4-[4-[[4-[(3-hydroxyazetidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentanenitrile.
What is the SMILES notation for (4S)-4-[4-[[4-[(3-hydroxyazetidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentanenitrile?
The canonical SMILES for (4S)-4-[4-[[4-[(3-hydroxyazetidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentanenitrile is N#CCC[C@@H](Cn1cc(-c2ncnc3[nH]ccc23)cn1)N1CCC(Oc2cc(CN3CC(O)C3)cc(C(F)(F)F)n2)CC1.
What is the InChIKey of (4S)-4-[4-[[4-[(3-hydroxyazetidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentanenitrile?
The InChIKey is NCWUNEAQNVIWGE-NRFANRHFSA-N. The full InChI is InChI=1S/C29H32F3N9O2/c30-29(31,32)25-10-19(13-39-16-22(42)17-39)11-26(38-25)43-23-4-8-40(9-5-23)21(2-1-6-33)15-41-14-20(12-37-41)27-24-3-7-34-28(24)36-18-35-27/h3,7,10-12,14,18,21-23,42H,1-2,4-5,8-9,13,15-17H2,(H,34,35,36)/t21-/m0/s1.
What are the key properties of (4S)-4-[4-[[4-[(3-hydroxyazetidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentanenitrile?
(4S)-4-[4-[[4-[(3-hydroxyazetidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentanenitrile has a molecular weight of 595.63 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-[[4-[(3-hydroxyazetidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentanenitrile is sourced from PubChem (CID 130343459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).