1-(2-fluoro-5-methylphenyl)sulfonyl-3-piperazin-1-ylpyrrolo[3,2-b]pyridine;formic acid

C19H21FN4O4S — CID 160950406

IUPAC1-(2-fluoro-5-methylphenyl)sulfonyl-3-piperazin-1-ylpyrrolo[3,2-b]pyridine;formic acid
SMILESCc1ccc(F)c(S(=O)(=O)n2cc(N3CCNCC3)c3ncccc32)c1.O=CO
InChIInChI=1S/C18H19FN4O2S.CH2O2/c1-13-4-5-14(19)17(11-13)26(24,25)23-12-16(22-9-7-20-8-10-22)18-15(23)3-2-6-21-18;2-1-3/h2-6,11-12,20H,7-10H2,1H3;1H,(H,2,3)
InChIKeySVRIPJWCRPOVHU-UHFFFAOYSA-N
MW420.47 g/mol
LogP1.83
Rot. Bonds3

About 1-(2-fluoro-5-methylphenyl)sulfonyl-3-piperazin-1-ylpyrrolo[3,2-b]pyridine;formic acid

1-(2-fluoro-5-methylphenyl)sulfonyl-3-piperazin-1-ylpyrrolo[3,2-b]pyridine;formic acid (PubChem CID 160950406) has the molecular formula C19H21FN4O4S and a molecular weight of 420.47 g/mol. Its IUPAC name is 1-(2-fluoro-5-methylphenyl)sulfonyl-3-piperazin-1-ylpyrrolo[3,2-b]pyridine;formic acid.

Molecular Properties

Compound Name1-(2-fluoro-5-methylphenyl)sulfonyl-3-piperazin-1-ylpyrrolo[3,2-b]pyridine;formic acid
PubChem CID160950406
Molecular FormulaC19H21FN4O4S
Molecular Weight420.47 g/mol
Exact Mass420.13
IUPAC Name1-(2-fluoro-5-methylphenyl)sulfonyl-3-piperazin-1-ylpyrrolo[3,2-b]pyridine;formic acid
SMILESCc1ccc(F)c(S(=O)(=O)n2cc(N3CCNCC3)c3ncccc32)c1.O=CO
InChIInChI=1S/C18H19FN4O2S.CH2O2/c1-13-4-5-14(19)17(11-13)26(24,25)23-12-16(22-9-7-20-8-10-22)18-15(23)3-2-6-21-18;2-1-3/h2-6,11-12,20H,7-10H2,1H3;1H,(H,2,3)
InChIKeySVRIPJWCRPOVHU-UHFFFAOYSA-N
XLogP1.83
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluorophenyl)sulfonyl-3-[(3S)-3-methylpiperazin-1-yl]pyrrolo[3,2-b]pyridine;formic acid
CID 159543886
formic acid;2-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile
CID 158156251
3-chloro-4-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile;formic acid
CID 157205200
formic acid;3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylquinoline
CID 161021724
N,N-dimethyl-3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylaniline
CID 25192744
7-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-1H-quinolin-2-one
CID 25192610
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
6-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-1H-quinolin-2-one
CID 25192612
(3S)-1-[3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylphenyl]pyrrolidin-3-ol
CID 25192878
2-[3-(3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4-methylbenzonitrile
CID 91138179
1-[3-(difluoromethoxy)phenyl]sulfonyl-3-[(3S)-3-ethylpiperazin-1-yl]pyrrolo[3,2-b]pyridine;formic acid
CID 159220843

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-methylphenyl)sulfonyl-3-piperazin-1-ylpyrrolo[3,2-b]pyridine;formic acid?
The IUPAC name of 1-(2-fluoro-5-methylphenyl)sulfonyl-3-piperazin-1-ylpyrrolo[3,2-b]pyridine;formic acid (CID 160950406) is 1-(2-fluoro-5-methylphenyl)sulfonyl-3-piperazin-1-ylpyrrolo[3,2-b]pyridine;formic acid.
What is the SMILES notation for 1-(2-fluoro-5-methylphenyl)sulfonyl-3-piperazin-1-ylpyrrolo[3,2-b]pyridine;formic acid?
The canonical SMILES for 1-(2-fluoro-5-methylphenyl)sulfonyl-3-piperazin-1-ylpyrrolo[3,2-b]pyridine;formic acid is Cc1ccc(F)c(S(=O)(=O)n2cc(N3CCNCC3)c3ncccc32)c1.O=CO.
What is the InChIKey of 1-(2-fluoro-5-methylphenyl)sulfonyl-3-piperazin-1-ylpyrrolo[3,2-b]pyridine;formic acid?
The InChIKey is SVRIPJWCRPOVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O2S.CH2O2/c1-13-4-5-14(19)17(11-13)26(24,25)23-12-16(22-9-7-20-8-10-22)18-15(23)3-2-6-21-18;2-1-3/h2-6,11-12,20H,7-10H2,1H3;1H,(H,2,3).
What are the key properties of 1-(2-fluoro-5-methylphenyl)sulfonyl-3-piperazin-1-ylpyrrolo[3,2-b]pyridine;formic acid?
1-(2-fluoro-5-methylphenyl)sulfonyl-3-piperazin-1-ylpyrrolo[3,2-b]pyridine;formic acid has a molecular weight of 420.47 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-methylphenyl)sulfonyl-3-piperazin-1-ylpyrrolo[3,2-b]pyridine;formic acid is sourced from PubChem (CID 160950406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).