7-chloro-6-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid

C20H15ClF3N3O4S — CID 68890970

IUPAC7-chloro-6-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid
SMILESO=C(O)c1c(Cl)c(-c2cccnc2)n2c1CN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C20H15ClF3N3O4S/c21-17-16(19(28)29)15-11-26(8-9-27(15)18(17)12-2-1-7-25-10-12)32(30,31)14-5-3-13(4-6-14)20(22,23)24/h1-7,10H,8-9,11H2,(H,28,29)
InChIKeyGIEOCDAGQYHJDF-UHFFFAOYSA-N
MW485.87 g/mol
LogP4.12
Rot. Bonds4

About 7-chloro-6-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid

7-chloro-6-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid (PubChem CID 68890970) has the molecular formula C20H15ClF3N3O4S and a molecular weight of 485.87 g/mol. Its IUPAC name is 7-chloro-6-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid.

Molecular Properties

Compound Name7-chloro-6-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid
PubChem CID68890970
Molecular FormulaC20H15ClF3N3O4S
Molecular Weight485.87 g/mol
Exact Mass485.04
IUPAC Name7-chloro-6-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid
SMILESO=C(O)c1c(Cl)c(-c2cccnc2)n2c1CN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C20H15ClF3N3O4S/c21-17-16(19(28)29)15-11-26(8-9-27(15)18(17)12-2-1-7-25-10-12)32(30,31)14-5-3-13(4-6-14)20(22,23)24/h1-7,10H,8-9,11H2,(H,28,29)
InChIKeyGIEOCDAGQYHJDF-UHFFFAOYSA-N
XLogP4.12
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.87
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid?
The IUPAC name of 7-chloro-6-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid (CID 68890970) is 7-chloro-6-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid.
What is the SMILES notation for 7-chloro-6-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid?
The canonical SMILES for 7-chloro-6-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid is O=C(O)c1c(Cl)c(-c2cccnc2)n2c1CN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)CC2.
What is the InChIKey of 7-chloro-6-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid?
The InChIKey is GIEOCDAGQYHJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3O4S/c21-17-16(19(28)29)15-11-26(8-9-27(15)18(17)12-2-1-7-25-10-12)32(30,31)14-5-3-13(4-6-14)20(22,23)24/h1-7,10H,8-9,11H2,(H,28,29).
What are the key properties of 7-chloro-6-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid?
7-chloro-6-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid has a molecular weight of 485.87 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid is sourced from PubChem (CID 68890970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).