1-(2-fluorophenyl)sulfonyl-3-[(3S)-3-methylpiperazin-1-yl]pyrrolo[3,2-b]pyridine;formic acid

C19H21FN4O4S — CID 159543886

IUPAC1-(2-fluorophenyl)sulfonyl-3-[(3S)-3-methylpiperazin-1-yl]pyrrolo[3,2-b]pyridine;formic acid
SMILESC[C@H]1CN(c2cn(S(=O)(=O)c3ccccc3F)c3cccnc23)CCN1.O=CO
InChIInChI=1S/C18H19FN4O2S.CH2O2/c1-13-11-22(10-9-20-13)16-12-23(15-6-4-8-21-18(15)16)26(24,25)17-7-3-2-5-14(17)19;2-1-3/h2-8,12-13,20H,9-11H2,1H3;1H,(H,2,3)/t13-;/m0./s1
InChIKeyMENYHVMMJFIERR-ZOWNYOTGSA-N
MW420.47 g/mol
LogP1.91
Rot. Bonds3

About 1-(2-fluorophenyl)sulfonyl-3-[(3S)-3-methylpiperazin-1-yl]pyrrolo[3,2-b]pyridine;formic acid

1-(2-fluorophenyl)sulfonyl-3-[(3S)-3-methylpiperazin-1-yl]pyrrolo[3,2-b]pyridine;formic acid (PubChem CID 159543886) has the molecular formula C19H21FN4O4S and a molecular weight of 420.47 g/mol. Its IUPAC name is 1-(2-fluorophenyl)sulfonyl-3-[(3S)-3-methylpiperazin-1-yl]pyrrolo[3,2-b]pyridine;formic acid.

Molecular Properties

Compound Name1-(2-fluorophenyl)sulfonyl-3-[(3S)-3-methylpiperazin-1-yl]pyrrolo[3,2-b]pyridine;formic acid
PubChem CID159543886
Molecular FormulaC19H21FN4O4S
Molecular Weight420.47 g/mol
Exact Mass420.13
IUPAC Name1-(2-fluorophenyl)sulfonyl-3-[(3S)-3-methylpiperazin-1-yl]pyrrolo[3,2-b]pyridine;formic acid
SMILESC[C@H]1CN(c2cn(S(=O)(=O)c3ccccc3F)c3cccnc23)CCN1.O=CO
InChIInChI=1S/C18H19FN4O2S.CH2O2/c1-13-11-22(10-9-20-13)16-12-23(15-6-4-8-21-18(15)16)26(24,25)17-7-3-2-5-14(17)19;2-1-3/h2-8,12-13,20H,9-11H2,1H3;1H,(H,2,3)/t13-;/m0./s1
InChIKeyMENYHVMMJFIERR-ZOWNYOTGSA-N
XLogP1.91
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 ≤ 51.91
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-fluoro-5-methylphenyl)sulfonyl-3-piperazin-1-ylpyrrolo[3,2-b]pyridine;formic acid
CID 160950406
formic acid;2-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile
CID 158156251
1-[3-(difluoromethoxy)phenyl]sulfonyl-3-[(3S)-3-ethylpiperazin-1-yl]pyrrolo[3,2-b]pyridine;formic acid
CID 159220843
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
1-(3-chloro-2-methylphenyl)sulfonyl-4-(3-methylpiperazin-1-yl)benzimidazole
CID 46205653
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
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
1-(3-fluoro-2-pyridinyl)-3-methylpiperazine
CID 62734907
5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 25193015
(3S)-3-methyl-1-(2-nitro-3-pyridinyl)piperazine
CID 104977460
N,N-dimethyl-3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylaniline
CID 25192744

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)sulfonyl-3-[(3S)-3-methylpiperazin-1-yl]pyrrolo[3,2-b]pyridine;formic acid?
The IUPAC name of 1-(2-fluorophenyl)sulfonyl-3-[(3S)-3-methylpiperazin-1-yl]pyrrolo[3,2-b]pyridine;formic acid (CID 159543886) is 1-(2-fluorophenyl)sulfonyl-3-[(3S)-3-methylpiperazin-1-yl]pyrrolo[3,2-b]pyridine;formic acid.
What is the SMILES notation for 1-(2-fluorophenyl)sulfonyl-3-[(3S)-3-methylpiperazin-1-yl]pyrrolo[3,2-b]pyridine;formic acid?
The canonical SMILES for 1-(2-fluorophenyl)sulfonyl-3-[(3S)-3-methylpiperazin-1-yl]pyrrolo[3,2-b]pyridine;formic acid is C[C@H]1CN(c2cn(S(=O)(=O)c3ccccc3F)c3cccnc23)CCN1.O=CO.
What is the InChIKey of 1-(2-fluorophenyl)sulfonyl-3-[(3S)-3-methylpiperazin-1-yl]pyrrolo[3,2-b]pyridine;formic acid?
The InChIKey is MENYHVMMJFIERR-ZOWNYOTGSA-N. The full InChI is InChI=1S/C18H19FN4O2S.CH2O2/c1-13-11-22(10-9-20-13)16-12-23(15-6-4-8-21-18(15)16)26(24,25)17-7-3-2-5-14(17)19;2-1-3/h2-8,12-13,20H,9-11H2,1H3;1H,(H,2,3)/t13-;/m0./s1.
What are the key properties of 1-(2-fluorophenyl)sulfonyl-3-[(3S)-3-methylpiperazin-1-yl]pyrrolo[3,2-b]pyridine;formic acid?
1-(2-fluorophenyl)sulfonyl-3-[(3S)-3-methylpiperazin-1-yl]pyrrolo[3,2-b]pyridine;formic acid has a molecular weight of 420.47 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)sulfonyl-3-[(3S)-3-methylpiperazin-1-yl]pyrrolo[3,2-b]pyridine;formic acid is sourced from PubChem (CID 159543886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).