(2R)-4-butylsulfonyl-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C22H25ClF3N7O3S — CID 59422295

IUPAC(2R)-4-butylsulfonyl-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCCCCS(=O)(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C22H25ClF3N7O3S/c1-2-3-8-37(35,36)32-6-7-33(17(12-32)21(34)30-13-22(24,25)26)18-4-5-27-20(31-18)16-11-29-19-15(16)9-14(23)10-28-19/h4-5,9-11,17H,2-3,6-8,12-13H2,1H3,(H,28,29)(H,30,34)/t17-/m1/s1
InChIKeyJTJZHOQVPVQMKP-QGZVFWFLSA-N
MW560.00 g/mol
LogP2.97
Rot. Bonds8

About (2R)-4-butylsulfonyl-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

(2R)-4-butylsulfonyl-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 59422295) has the molecular formula C22H25ClF3N7O3S and a molecular weight of 560.00 g/mol. Its IUPAC name is (2R)-4-butylsulfonyl-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-butylsulfonyl-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
PubChem CID59422295
Molecular FormulaC22H25ClF3N7O3S
Molecular Weight560.00 g/mol
Exact Mass559.14
IUPAC Name(2R)-4-butylsulfonyl-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCCCCS(=O)(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C22H25ClF3N7O3S/c1-2-3-8-37(35,36)32-6-7-33(17(12-32)21(34)30-13-22(24,25)26)18-4-5-27-20(31-18)16-11-29-19-15(16)9-14(23)10-28-19/h4-5,9-11,17H,2-3,6-8,12-13H2,1H3,(H,28,29)(H,30,34)/t17-/m1/s1
InChIKeyJTJZHOQVPVQMKP-QGZVFWFLSA-N
XLogP2.97
TPSA124.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.00
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-4-butylsulfonyl-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide with MolForge

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Related Compounds

VX 509
CID 59422203
N~2~-[2-(5-Chloro-1h-Pyrrolo[2,3-B]pyridin-3-Yl)-5-Fluoropyrimidin-4-Yl]-N,N-Dimethyl-L-Alaninamide
CID 57598054
4-amino-N-(1-(4-chlorophenyl)ethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 42602095
4-amino-N-(1-(4-chlorophenyl)propyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 42602096
4-amino-N-(1-(4-chlorophenyl)-3-(dimethylamino)propyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 42602178
4-amino-N-(1-(4-chlorophenyl)-2-sulfamoylethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 42602351
4-Amino-N-(4-chloro-2-fluorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 45142025
4-Amino-N-(4-chlorobenzyl)-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 45142026
Btk IN-1
CID 50924632
N-(1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl)-2-(3-chloro-2-fluorophenylamino)acetamide
CID 51001171
N-(1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl)-2-(3-chloro-5-fluorophenylamino)acetamide
CID 51001172
N-(1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl)-2-(5-chloro-2-fluorophenylamino)acetamide
CID 51001249

Frequently Asked Questions

What is the IUPAC name of (2R)-4-butylsulfonyl-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The IUPAC name of (2R)-4-butylsulfonyl-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 59422295) is (2R)-4-butylsulfonyl-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2R)-4-butylsulfonyl-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The canonical SMILES for (2R)-4-butylsulfonyl-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is CCCCS(=O)(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1.
What is the InChIKey of (2R)-4-butylsulfonyl-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The InChIKey is JTJZHOQVPVQMKP-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25ClF3N7O3S/c1-2-3-8-37(35,36)32-6-7-33(17(12-32)21(34)30-13-22(24,25)26)18-4-5-27-20(31-18)16-11-29-19-15(16)9-14(23)10-28-19/h4-5,9-11,17H,2-3,6-8,12-13H2,1H3,(H,28,29)(H,30,34)/t17-/m1/s1.
What are the key properties of (2R)-4-butylsulfonyl-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
(2R)-4-butylsulfonyl-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 560.00 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-butylsulfonyl-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 59422295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).