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

C22H26F3N9O — CID 138627840

IUPAC4-[(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
SMILESC[C@H](NC(=O)N1CCN([C@@H](CCC#N)Cn2cc(-c3ncnc4[nH]ccc34)cn2)CC1)C(F)(F)F
InChIInChI=1S/C22H26F3N9O/c1-15(22(23,24)25)31-21(35)33-9-7-32(8-10-33)17(3-2-5-26)13-34-12-16(11-30-34)19-18-4-6-27-20(18)29-14-28-19/h4,6,11-12,14-15,17H,2-3,7-10,13H2,1H3,(H,31,35)(H,27,28,29)/t15-,17-/m0/s1
InChIKeyMQQDPVJJPSURSF-RDJZCZTQSA-N
MW489.51 g/mol
LogP2.77
Rot. Bonds7

About 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

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 (PubChem CID 138627840) has the molecular formula C22H26F3N9O and a molecular weight of 489.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID138627840
Molecular FormulaC22H26F3N9O
Molecular Weight489.51 g/mol
Exact Mass489.22
IUPAC Name4-[(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
SMILESC[C@H](NC(=O)N1CCN([C@@H](CCC#N)Cn2cc(-c3ncnc4[nH]ccc34)cn2)CC1)C(F)(F)F
InChIInChI=1S/C22H26F3N9O/c1-15(22(23,24)25)31-21(35)33-9-7-32(8-10-33)17(3-2-5-26)13-34-12-16(11-30-34)19-18-4-6-27-20(18)29-14-28-19/h4,6,11-12,14-15,17H,2-3,7-10,13H2,1H3,(H,31,35)(H,27,28,29)/t15-,17-/m0/s1
InChIKeyMQQDPVJJPSURSF-RDJZCZTQSA-N
XLogP2.77
TPSA118.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

(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
(5S)-5-[4-(piperidine-1-carbonyl)piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
CID 138627884
(5S)-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-5-[4-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperazin-1-yl]hexanenitrile
CID 138627857
(5R)-5-[4-(4-chlorobenzoyl)piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
CID 138627879
(5S)-5-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
CID 138627913
(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
4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(1,1,1-trifluoropropan-2-yl)benzamide
CID 71143548
4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]-N-(3-methylbutan-2-yl)piperazine-1-carboxamide
CID 77438032
(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-[[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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](NC(=O)N1CCN([C@@H](CCC#N)Cn2cc(-c3ncnc4[nH]ccc34)cn2)CC1)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is MQQDPVJJPSURSF-RDJZCZTQSA-N. The full InChI is InChI=1S/C22H26F3N9O/c1-15(22(23,24)25)31-21(35)33-9-7-32(8-10-33)17(3-2-5-26)13-34-12-16(11-30-34)19-18-4-6-27-20(18)29-14-28-19/h4,6,11-12,14-15,17H,2-3,7-10,13H2,1H3,(H,31,35)(H,27,28,29)/t15-,17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 489.51 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138627840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).