3-chloro-4-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile;formic acid

C19H18ClN5O4S — CID 157205200

IUPAC3-chloro-4-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile;formic acid
SMILESN#Cc1ccc(S(=O)(=O)n2cc(N3CCNCC3)c3ncccc32)c(Cl)c1.O=CO
InChIInChI=1S/C18H16ClN5O2S.CH2O2/c19-14-10-13(11-20)3-4-17(14)27(25,26)24-12-16(23-8-6-21-7-9-23)18-15(24)2-1-5-22-18;2-1-3/h1-5,10,12,21H,6-9H2;1H,(H,2,3)
InChIKeyARGRJOVVHUTQOR-UHFFFAOYSA-N
MW447.90 g/mol
LogP1.91
Rot. Bonds3

About 3-chloro-4-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile;formic acid

3-chloro-4-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile;formic acid (PubChem CID 157205200) has the molecular formula C19H18ClN5O4S and a molecular weight of 447.90 g/mol. Its IUPAC name is 3-chloro-4-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile;formic acid.

Molecular Properties

Compound Name3-chloro-4-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile;formic acid
PubChem CID157205200
Molecular FormulaC19H18ClN5O4S
Molecular Weight447.90 g/mol
Exact Mass447.08
IUPAC Name3-chloro-4-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile;formic acid
SMILESN#Cc1ccc(S(=O)(=O)n2cc(N3CCNCC3)c3ncccc32)c(Cl)c1.O=CO
InChIInChI=1S/C18H16ClN5O2S.CH2O2/c19-14-10-13(11-20)3-4-17(14)27(25,26)24-12-16(23-8-6-21-7-9-23)18-15(24)2-1-5-22-18;2-1-3/h1-5,10,12,21H,6-9H2;1H,(H,2,3)
InChIKeyARGRJOVVHUTQOR-UHFFFAOYSA-N
XLogP1.91
TPSA128.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

formic acid;2-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile
CID 158156251
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CID 160950406
formic acid;3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylquinoline
CID 161021724
7-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-1H-quinolin-2-one
CID 25192610
6-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-1H-quinolin-2-one
CID 25192612
N,N-dimethyl-3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylaniline
CID 25192744
(3S)-1-[3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylphenyl]pyrrolidin-3-ol
CID 25192878
5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 25193015
formaldehyde;3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylquinoline
CID 143765626
3-(3-cyclopentylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile;formic acid
CID 91304164
1-(5-chloronaphthalen-1-yl)sulfonyl-4-piperazin-1-ylbenzimidazole
CID 46204995
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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile;formic acid?
The IUPAC name of 3-chloro-4-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile;formic acid (CID 157205200) is 3-chloro-4-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile;formic acid.
What is the SMILES notation for 3-chloro-4-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile;formic acid?
The canonical SMILES for 3-chloro-4-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile;formic acid is N#Cc1ccc(S(=O)(=O)n2cc(N3CCNCC3)c3ncccc32)c(Cl)c1.O=CO.
What is the InChIKey of 3-chloro-4-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile;formic acid?
The InChIKey is ARGRJOVVHUTQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O2S.CH2O2/c19-14-10-13(11-20)3-4-17(14)27(25,26)24-12-16(23-8-6-21-7-9-23)18-15(24)2-1-5-22-18;2-1-3/h1-5,10,12,21H,6-9H2;1H,(H,2,3).
What are the key properties of 3-chloro-4-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile;formic acid?
3-chloro-4-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile;formic acid has a molecular weight of 447.90 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile;formic acid is sourced from PubChem (CID 157205200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).