(5R)-5-[4-(4-chlorobenzoyl)piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile

C26H27ClN8O — CID 138627879

IUPAC(5R)-5-[4-(4-chlorobenzoyl)piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
SMILESN#CCCC[C@H](Cn1cc(-c2ncnc3[nH]ccc23)cn1)N1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H27ClN8O/c27-21-6-4-19(5-7-21)26(36)34-13-11-33(12-14-34)22(3-1-2-9-28)17-35-16-20(15-32-35)24-23-8-10-29-25(23)31-18-30-24/h4-8,10,15-16,18,22H,1-3,11-14,17H2,(H,29,30,31)/t22-/m1/s1
InChIKeyGOSZGFNGAJGECL-JOCHJYFZSA-N
MW503.01 g/mol
LogP4.00
Rot. Bonds8

About (5R)-5-[4-(4-chlorobenzoyl)piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile

(5R)-5-[4-(4-chlorobenzoyl)piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile (PubChem CID 138627879) has the molecular formula C26H27ClN8O and a molecular weight of 503.01 g/mol. Its IUPAC name is (5R)-5-[4-(4-chlorobenzoyl)piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile.

Molecular Properties

Compound Name(5R)-5-[4-(4-chlorobenzoyl)piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
PubChem CID138627879
Molecular FormulaC26H27ClN8O
Molecular Weight503.01 g/mol
Exact Mass502.20
IUPAC Name(5R)-5-[4-(4-chlorobenzoyl)piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
SMILESN#CCCC[C@H](Cn1cc(-c2ncnc3[nH]ccc23)cn1)N1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H27ClN8O/c27-21-6-4-19(5-7-21)26(36)34-13-11-33(12-14-34)22(3-1-2-9-28)17-35-16-20(15-32-35)24-23-8-10-29-25(23)31-18-30-24/h4-8,10,15-16,18,22H,1-3,11-14,17H2,(H,29,30,31)/t22-/m1/s1
InChIKeyGOSZGFNGAJGECL-JOCHJYFZSA-N
XLogP4.00
TPSA106.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.01
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(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)-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
(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)-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
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
(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
(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
(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
4-[1-(4-fluorobenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile
CID 58180949
(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-[1-(3,5-dichlorobenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 53379963

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[4-(4-chlorobenzoyl)piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile?
The IUPAC name of (5R)-5-[4-(4-chlorobenzoyl)piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile (CID 138627879) is (5R)-5-[4-(4-chlorobenzoyl)piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile.
What is the SMILES notation for (5R)-5-[4-(4-chlorobenzoyl)piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile?
The canonical SMILES for (5R)-5-[4-(4-chlorobenzoyl)piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile is N#CCCC[C@H](Cn1cc(-c2ncnc3[nH]ccc23)cn1)N1CCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (5R)-5-[4-(4-chlorobenzoyl)piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile?
The InChIKey is GOSZGFNGAJGECL-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H27ClN8O/c27-21-6-4-19(5-7-21)26(36)34-13-11-33(12-14-34)22(3-1-2-9-28)17-35-16-20(15-32-35)24-23-8-10-29-25(23)31-18-30-24/h4-8,10,15-16,18,22H,1-3,11-14,17H2,(H,29,30,31)/t22-/m1/s1.
What are the key properties of (5R)-5-[4-(4-chlorobenzoyl)piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile?
(5R)-5-[4-(4-chlorobenzoyl)piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile has a molecular weight of 503.01 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[4-(4-chlorobenzoyl)piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile is sourced from PubChem (CID 138627879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).