[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[3-(butylsulfanylamino)-2-fluorophenyl]methanone

C25H22FN3O3S — CID 167114885

IUPAC[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[3-(butylsulfanylamino)-2-fluorophenyl]methanone
SMILESCCCCSNc1cccc(C(=O)c2c[nH]c3ncc(-c4ccc5c(c4)OCO5)cc23)c1F
InChIInChI=1S/C25H22FN3O3S/c1-2-3-9-33-29-20-6-4-5-17(23(20)26)24(30)19-13-28-25-18(19)10-16(12-27-25)15-7-8-21-22(11-15)32-14-31-21/h4-8,10-13,29H,2-3,9,14H2,1H3,(H,27,28)
InChIKeyUWBPPSBBMCTSRK-UHFFFAOYSA-N
MW463.53 g/mol
LogP6.19
Rot. Bonds8

About [5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[3-(butylsulfanylamino)-2-fluorophenyl]methanone

[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[3-(butylsulfanylamino)-2-fluorophenyl]methanone (PubChem CID 167114885) has the molecular formula C25H22FN3O3S and a molecular weight of 463.53 g/mol. Its IUPAC name is [5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[3-(butylsulfanylamino)-2-fluorophenyl]methanone.

Molecular Properties

Compound Name[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[3-(butylsulfanylamino)-2-fluorophenyl]methanone
PubChem CID167114885
Molecular FormulaC25H22FN3O3S
Molecular Weight463.53 g/mol
Exact Mass463.14
IUPAC Name[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[3-(butylsulfanylamino)-2-fluorophenyl]methanone
SMILESCCCCSNc1cccc(C(=O)c2c[nH]c3ncc(-c4ccc5c(c4)OCO5)cc23)c1F
InChIInChI=1S/C25H22FN3O3S/c1-2-3-9-33-29-20-6-4-5-17(23(20)26)24(30)19-13-28-25-18(19)10-16(12-27-25)15-7-8-21-22(11-15)32-14-31-21/h4-8,10-13,29H,2-3,9,14H2,1H3,(H,27,28)
InChIKeyUWBPPSBBMCTSRK-UHFFFAOYSA-N
XLogP6.19
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2,6-difluoro-3-(propylsulfanylamino)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 144848017
N-[3-[5-(6-chloro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide
CID 146302409
N-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2-fluorophenyl]butane-1-sulfonamide
CID 139369718
N-[2-fluoro-3-[5-(4-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]methanesulfinamide
CID 142402683
N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]butane-2-sulfonamide
CID 90117036
[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-3-pyrrolidin-1-ylphenyl)methanone
CID 90116750
[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(3-methylbutylsulfanylamino)phenyl]methanone
CID 135248788
N-butylsulfonyl-2-fluoro-3-[5-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzeneamine oxide
CID 174777207
[5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-3-methoxyphenyl)methanone
CID 58086573
2-[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-morpholin-4-ylethanone
CID 134807265
(2-fluoro-3-hydroxyphenyl)-[5-(1H-pyrrol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 163410662
N-[2,4-difluoro-3-[5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 66646598

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[3-(butylsulfanylamino)-2-fluorophenyl]methanone?
The IUPAC name of [5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[3-(butylsulfanylamino)-2-fluorophenyl]methanone (CID 167114885) is [5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[3-(butylsulfanylamino)-2-fluorophenyl]methanone.
What is the SMILES notation for [5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[3-(butylsulfanylamino)-2-fluorophenyl]methanone?
The canonical SMILES for [5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[3-(butylsulfanylamino)-2-fluorophenyl]methanone is CCCCSNc1cccc(C(=O)c2c[nH]c3ncc(-c4ccc5c(c4)OCO5)cc23)c1F.
What is the InChIKey of [5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[3-(butylsulfanylamino)-2-fluorophenyl]methanone?
The InChIKey is UWBPPSBBMCTSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3S/c1-2-3-9-33-29-20-6-4-5-17(23(20)26)24(30)19-13-28-25-18(19)10-16(12-27-25)15-7-8-21-22(11-15)32-14-31-21/h4-8,10-13,29H,2-3,9,14H2,1H3,(H,27,28).
What are the key properties of [5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[3-(butylsulfanylamino)-2-fluorophenyl]methanone?
[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[3-(butylsulfanylamino)-2-fluorophenyl]methanone has a molecular weight of 463.53 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[3-(butylsulfanylamino)-2-fluorophenyl]methanone is sourced from PubChem (CID 167114885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).