1-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]phenyl]sulfonyl-N,N-diethylpiperidine-3-carboxamide

C28H32N8O3S — CID 57477944

IUPAC1-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]phenyl]sulfonyl-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(S(=O)(=O)c2cccc(C(CC#N)n3cc(-c4ncnc5[nH]ccc45)cn3)c2)C1
InChIInChI=1S/C28H32N8O3S/c1-3-34(4-2)28(37)21-8-6-14-35(17-21)40(38,39)23-9-5-7-20(15-23)25(10-12-29)36-18-22(16-33-36)26-24-11-13-30-27(24)32-19-31-26/h5,7,9,11,13,15-16,18-19,21,25H,3-4,6,8,10,14,17H2,1-2H3,(H,30,31,32)
InChIKeyHMPSTQXCNBQHOE-UHFFFAOYSA-N
MW560.68 g/mol
LogP3.59
Rot. Bonds9

About 1-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]phenyl]sulfonyl-N,N-diethylpiperidine-3-carboxamide

1-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]phenyl]sulfonyl-N,N-diethylpiperidine-3-carboxamide (PubChem CID 57477944) has the molecular formula C28H32N8O3S and a molecular weight of 560.68 g/mol. Its IUPAC name is 1-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]phenyl]sulfonyl-N,N-diethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]phenyl]sulfonyl-N,N-diethylpiperidine-3-carboxamide
PubChem CID57477944
Molecular FormulaC28H32N8O3S
Molecular Weight560.68 g/mol
Exact Mass560.23
IUPAC Name1-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]phenyl]sulfonyl-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(S(=O)(=O)c2cccc(C(CC#N)n3cc(-c4ncnc5[nH]ccc45)cn3)c2)C1
InChIInChI=1S/C28H32N8O3S/c1-3-34(4-2)28(37)21-8-6-14-35(17-21)40(38,39)23-9-5-7-20(15-23)25(10-12-29)36-18-22(16-33-36)26-24-11-13-30-27(24)32-19-31-26/h5,7,9,11,13,15-16,18-19,21,25H,3-4,6,8,10,14,17H2,1-2H3,(H,30,31,32)
InChIKeyHMPSTQXCNBQHOE-UHFFFAOYSA-N
XLogP3.59
TPSA140.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.68
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]phenyl]sulfonyl-N,N-diethylpiperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]phenyl]sulfonyl-N,N-diethylpiperidine-3-carboxamide?
The IUPAC name of 1-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]phenyl]sulfonyl-N,N-diethylpiperidine-3-carboxamide (CID 57477944) is 1-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]phenyl]sulfonyl-N,N-diethylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]phenyl]sulfonyl-N,N-diethylpiperidine-3-carboxamide?
The canonical SMILES for 1-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]phenyl]sulfonyl-N,N-diethylpiperidine-3-carboxamide is CCN(CC)C(=O)C1CCCN(S(=O)(=O)c2cccc(C(CC#N)n3cc(-c4ncnc5[nH]ccc45)cn3)c2)C1.
What is the InChIKey of 1-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]phenyl]sulfonyl-N,N-diethylpiperidine-3-carboxamide?
The InChIKey is HMPSTQXCNBQHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O3S/c1-3-34(4-2)28(37)21-8-6-14-35(17-21)40(38,39)23-9-5-7-20(15-23)25(10-12-29)36-18-22(16-33-36)26-24-11-13-30-27(24)32-19-31-26/h5,7,9,11,13,15-16,18-19,21,25H,3-4,6,8,10,14,17H2,1-2H3,(H,30,31,32).
What are the key properties of 1-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]phenyl]sulfonyl-N,N-diethylpiperidine-3-carboxamide?
1-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]phenyl]sulfonyl-N,N-diethylpiperidine-3-carboxamide has a molecular weight of 560.68 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]phenyl]sulfonyl-N,N-diethylpiperidine-3-carboxamide is sourced from PubChem (CID 57477944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).