4-[1-(benzenesulfonyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylic acid

C22H18F3N5O4S2 — CID 175460107

IUPAC4-[1-(benzenesulfonyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ccnc3c2cc(-c2nc(C(F)(F)F)cs2)n3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H18F3N5O4S2/c23-22(24,25)18-13-35-20(27-18)17-12-15-16(28-8-10-29(11-9-28)21(31)32)6-7-26-19(15)30(17)36(33,34)14-4-2-1-3-5-14/h1-7,12-13H,8-11H2,(H,31,32)
InChIKeyIRRIKDCGQBUVHB-UHFFFAOYSA-N
MW537.55 g/mol
LogP4.22
Rot. Bonds4

About 4-[1-(benzenesulfonyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylic acid

4-[1-(benzenesulfonyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylic acid (PubChem CID 175460107) has the molecular formula C22H18F3N5O4S2 and a molecular weight of 537.55 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylic acid
PubChem CID175460107
Molecular FormulaC22H18F3N5O4S2
Molecular Weight537.55 g/mol
Exact Mass537.08
IUPAC Name4-[1-(benzenesulfonyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ccnc3c2cc(-c2nc(C(F)(F)F)cs2)n3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H18F3N5O4S2/c23-22(24,25)18-13-35-20(27-18)17-12-15-16(28-8-10-29(11-9-28)21(31)32)6-7-26-19(15)30(17)36(33,34)14-4-2-1-3-5-14/h1-7,12-13H,8-11H2,(H,31,32)
InChIKeyIRRIKDCGQBUVHB-UHFFFAOYSA-N
XLogP4.22
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.55
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

CID 90446642
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CID 78428038
CID 78428038
CID 90420330
CID 90420330
CID 78425996
CID 78425996
CID 78425997
CID 78425997
CID 78426135
CID 78426135
CID 90420460
CID 90420460
CID 90420666
CID 90420666
CID 90420926
CID 90420926
CID 90420951
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CID 90446573
CID 90446573

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[1-(benzenesulfonyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylic acid (CID 175460107) is 4-[1-(benzenesulfonyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[1-(benzenesulfonyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2ccnc3c2cc(-c2nc(C(F)(F)F)cs2)n3S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is IRRIKDCGQBUVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O4S2/c23-22(24,25)18-13-35-20(27-18)17-12-15-16(28-8-10-29(11-9-28)21(31)32)6-7-26-19(15)30(17)36(33,34)14-4-2-1-3-5-14/h1-7,12-13H,8-11H2,(H,31,32).
What are the key properties of 4-[1-(benzenesulfonyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylic acid?
4-[1-(benzenesulfonyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 537.55 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175460107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).