2-[1-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;formic acid

C22H25ClN4O4S — CID 158289704

IUPAC2-[1-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;formic acid
SMILESO=CO.O=S(=O)(c1ccc(Cl)cc1)n1cc(N2CCN3CCCCC3C2)c2ncccc21
InChIInChI=1S/C21H23ClN4O2S.CH2O2/c22-16-6-8-18(9-7-16)29(27,28)26-15-20(21-19(26)5-3-10-23-21)25-13-12-24-11-2-1-4-17(24)14-25;2-1-3/h3,5-10,15,17H,1-2,4,11-14H2;1H,(H,2,3)
InChIKeyGLFBOUJHTNDDLV-UHFFFAOYSA-N
MW476.99 g/mol
LogP3.30
Rot. Bonds3

About 2-[1-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;formic acid

2-[1-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;formic acid (PubChem CID 158289704) has the molecular formula C22H25ClN4O4S and a molecular weight of 476.99 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;formic acid.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;formic acid
PubChem CID158289704
Molecular FormulaC22H25ClN4O4S
Molecular Weight476.99 g/mol
Exact Mass476.13
IUPAC Name2-[1-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;formic acid
SMILESO=CO.O=S(=O)(c1ccc(Cl)cc1)n1cc(N2CCN3CCCCC3C2)c2ncccc21
InChIInChI=1S/C21H23ClN4O2S.CH2O2/c22-16-6-8-18(9-7-16)29(27,28)26-15-20(21-19(26)5-3-10-23-21)25-13-12-24-11-2-1-4-17(24)14-25;2-1-3/h3,5-10,15,17H,1-2,4,11-14H2;1H,(H,2,3)
InChIKeyGLFBOUJHTNDDLV-UHFFFAOYSA-N
XLogP3.30
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.99
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-chlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 46179326
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-chlorobenzaldehyde
CID 114844437
1-(4-chlorophenyl)sulfonyl-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine
CID 44603430
2-(3-piperidin-1-ylsulfonyl-2-pyridinyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 127310250
1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine;formic acid
CID 157153001
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-chlorobenzoic acid
CID 79924644
2-quinolin-5-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79915081
1-[3-(difluoromethoxy)phenyl]sulfonyl-3-[(3S)-3-ethylpiperazin-1-yl]pyrrolo[3,2-b]pyridine;formic acid
CID 159220843
2-(4-chloro-8-fluoroquinolin-7-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 133305703
3-(3-cyclopentylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile;formic acid
CID 91304164
1-(3-fluorophenyl)sulfonyl-3-(4-pyrrolidin-1-ylcyclohexen-1-yl)pyrrolo[3,2-b]pyridine
CID 46183213
2-(5-chloro-2-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929968

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;formic acid?
The IUPAC name of 2-[1-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;formic acid (CID 158289704) is 2-[1-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;formic acid.
What is the SMILES notation for 2-[1-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;formic acid?
The canonical SMILES for 2-[1-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;formic acid is O=CO.O=S(=O)(c1ccc(Cl)cc1)n1cc(N2CCN3CCCCC3C2)c2ncccc21.
What is the InChIKey of 2-[1-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;formic acid?
The InChIKey is GLFBOUJHTNDDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2S.CH2O2/c22-16-6-8-18(9-7-16)29(27,28)26-15-20(21-19(26)5-3-10-23-21)25-13-12-24-11-2-1-4-17(24)14-25;2-1-3/h3,5-10,15,17H,1-2,4,11-14H2;1H,(H,2,3).
What are the key properties of 2-[1-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;formic acid?
2-[1-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;formic acid has a molecular weight of 476.99 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;formic acid is sourced from PubChem (CID 158289704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).