1-[3-(difluoromethoxy)phenyl]sulfonyl-3-[(3S)-3-ethylpiperazin-1-yl]pyrrolo[3,2-b]pyridine;formic acid

C21H24F2N4O5S — CID 159220843

IUPAC1-[3-(difluoromethoxy)phenyl]sulfonyl-3-[(3S)-3-ethylpiperazin-1-yl]pyrrolo[3,2-b]pyridine;formic acid
SMILESCC[C@H]1CN(c2cn(S(=O)(=O)c3cccc(OC(F)F)c3)c3cccnc23)CCN1.O=CO
InChIInChI=1S/C20H22F2N4O3S.CH2O2/c1-2-14-12-25(10-9-23-14)18-13-26(17-7-4-8-24-19(17)18)30(27,28)16-6-3-5-15(11-16)29-20(21)22;2-1-3/h3-8,11,13-14,20,23H,2,9-10,12H2,1H3;1H,(H,2,3)/t14-;/m0./s1
InChIKeyKRQVOESQNXCPFH-UQKRIMTDSA-N
MW482.51 g/mol
LogP2.76
Rot. Bonds6

About 1-[3-(difluoromethoxy)phenyl]sulfonyl-3-[(3S)-3-ethylpiperazin-1-yl]pyrrolo[3,2-b]pyridine;formic acid

1-[3-(difluoromethoxy)phenyl]sulfonyl-3-[(3S)-3-ethylpiperazin-1-yl]pyrrolo[3,2-b]pyridine;formic acid (PubChem CID 159220843) has the molecular formula C21H24F2N4O5S and a molecular weight of 482.51 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)phenyl]sulfonyl-3-[(3S)-3-ethylpiperazin-1-yl]pyrrolo[3,2-b]pyridine;formic acid.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)phenyl]sulfonyl-3-[(3S)-3-ethylpiperazin-1-yl]pyrrolo[3,2-b]pyridine;formic acid
PubChem CID159220843
Molecular FormulaC21H24F2N4O5S
Molecular Weight482.51 g/mol
Exact Mass482.14
IUPAC Name1-[3-(difluoromethoxy)phenyl]sulfonyl-3-[(3S)-3-ethylpiperazin-1-yl]pyrrolo[3,2-b]pyridine;formic acid
SMILESCC[C@H]1CN(c2cn(S(=O)(=O)c3cccc(OC(F)F)c3)c3cccnc23)CCN1.O=CO
InChIInChI=1S/C20H22F2N4O3S.CH2O2/c1-2-14-12-25(10-9-23-14)18-13-26(17-7-4-8-24-19(17)18)30(27,28)16-6-3-5-15(11-16)29-20(21)22;2-1-3/h3-8,11,13-14,20,23H,2,9-10,12H2,1H3;1H,(H,2,3)/t14-;/m0./s1
InChIKeyKRQVOESQNXCPFH-UQKRIMTDSA-N
XLogP2.76
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 52.76
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

1-(2-fluorophenyl)sulfonyl-3-[(3S)-3-methylpiperazin-1-yl]pyrrolo[3,2-b]pyridine;formic acid
CID 159543886
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
1-(2-fluoro-5-methylphenyl)sulfonyl-3-piperazin-1-ylpyrrolo[3,2-b]pyridine;formic acid
CID 160950406
formic acid;2-[1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-N-methylethanamine
CID 159946943
1-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine
CID 46186703
6-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-1H-quinolin-2-one
CID 25192612
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
7-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-1H-quinolin-2-one
CID 25192610
3-chloro-4-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile;formic acid
CID 157205200
3-(3-cyclopentylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile;formic acid
CID 91304164
1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine;formic acid
CID 157153001

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)phenyl]sulfonyl-3-[(3S)-3-ethylpiperazin-1-yl]pyrrolo[3,2-b]pyridine;formic acid?
The IUPAC name of 1-[3-(difluoromethoxy)phenyl]sulfonyl-3-[(3S)-3-ethylpiperazin-1-yl]pyrrolo[3,2-b]pyridine;formic acid (CID 159220843) is 1-[3-(difluoromethoxy)phenyl]sulfonyl-3-[(3S)-3-ethylpiperazin-1-yl]pyrrolo[3,2-b]pyridine;formic acid.
What is the SMILES notation for 1-[3-(difluoromethoxy)phenyl]sulfonyl-3-[(3S)-3-ethylpiperazin-1-yl]pyrrolo[3,2-b]pyridine;formic acid?
The canonical SMILES for 1-[3-(difluoromethoxy)phenyl]sulfonyl-3-[(3S)-3-ethylpiperazin-1-yl]pyrrolo[3,2-b]pyridine;formic acid is CC[C@H]1CN(c2cn(S(=O)(=O)c3cccc(OC(F)F)c3)c3cccnc23)CCN1.O=CO.
What is the InChIKey of 1-[3-(difluoromethoxy)phenyl]sulfonyl-3-[(3S)-3-ethylpiperazin-1-yl]pyrrolo[3,2-b]pyridine;formic acid?
The InChIKey is KRQVOESQNXCPFH-UQKRIMTDSA-N. The full InChI is InChI=1S/C20H22F2N4O3S.CH2O2/c1-2-14-12-25(10-9-23-14)18-13-26(17-7-4-8-24-19(17)18)30(27,28)16-6-3-5-15(11-16)29-20(21)22;2-1-3/h3-8,11,13-14,20,23H,2,9-10,12H2,1H3;1H,(H,2,3)/t14-;/m0./s1.
What are the key properties of 1-[3-(difluoromethoxy)phenyl]sulfonyl-3-[(3S)-3-ethylpiperazin-1-yl]pyrrolo[3,2-b]pyridine;formic acid?
1-[3-(difluoromethoxy)phenyl]sulfonyl-3-[(3S)-3-ethylpiperazin-1-yl]pyrrolo[3,2-b]pyridine;formic acid has a molecular weight of 482.51 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)phenyl]sulfonyl-3-[(3S)-3-ethylpiperazin-1-yl]pyrrolo[3,2-b]pyridine;formic acid is sourced from PubChem (CID 159220843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).