3-(4-bromo-2-fluoroanilino)-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]thieno[3,2-c]pyridine-2-carboxamide

C20H19BrFN3O4S — CID 59703895

IUPAC3-(4-bromo-2-fluoroanilino)-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]thieno[3,2-c]pyridine-2-carboxamide
SMILESCC1(C)OC[C@H](CONC(=O)c2sc3ccncc3c2Nc2ccc(Br)cc2F)O1
InChIInChI=1S/C20H19BrFN3O4S/c1-20(2)27-9-12(29-20)10-28-25-19(26)18-17(13-8-23-6-5-16(13)30-18)24-15-4-3-11(21)7-14(15)22/h3-8,12,24H,9-10H2,1-2H3,(H,25,26)/t12-/m1/s1
InChIKeyXXSKEYLUPAZYJQ-GFCCVEGCSA-N
MW496.36 g/mol
LogP4.75
Rot. Bonds6

About 3-(4-bromo-2-fluoroanilino)-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]thieno[3,2-c]pyridine-2-carboxamide

3-(4-bromo-2-fluoroanilino)-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]thieno[3,2-c]pyridine-2-carboxamide (PubChem CID 59703895) has the molecular formula C20H19BrFN3O4S and a molecular weight of 496.36 g/mol. Its IUPAC name is 3-(4-bromo-2-fluoroanilino)-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]thieno[3,2-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-(4-bromo-2-fluoroanilino)-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]thieno[3,2-c]pyridine-2-carboxamide
PubChem CID59703895
Molecular FormulaC20H19BrFN3O4S
Molecular Weight496.36 g/mol
Exact Mass495.03
IUPAC Name3-(4-bromo-2-fluoroanilino)-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]thieno[3,2-c]pyridine-2-carboxamide
SMILESCC1(C)OC[C@H](CONC(=O)c2sc3ccncc3c2Nc2ccc(Br)cc2F)O1
InChIInChI=1S/C20H19BrFN3O4S/c1-20(2)27-9-12(29-20)10-28-25-19(26)18-17(13-8-23-6-5-16(13)30-18)24-15-4-3-11(21)7-14(15)22/h3-8,12,24H,9-10H2,1-2H3,(H,25,26)/t12-/m1/s1
InChIKeyXXSKEYLUPAZYJQ-GFCCVEGCSA-N
XLogP4.75
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.36
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-difluoro-4-iodoanilino)-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]furo[3,2-c]pyridine-2-carboxamide
CID 59704573
N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-(2-fluoro-4-iodoanilino)furo[2,3-d]pyrimidine-6-carboxamide
CID 59704718
ethyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbamoyl]-3-(2-fluoro-4-trimethylsilylanilino)furo[3,2-c]pyridine-7-carboxylate
CID 59704739
N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide
CID 164903450
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-7-(2-fluoro-4-methylanilino)-1,2-benzothiazole-6-carboxamide
CID 90959642
5-chloro-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-(2-fluoro-4-iodoanilino)pyrrolo[1,2-c]pyrimidine-6-carboxamide
CID 86761944
3-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)furo[3,2-c]pyridine-2-carboxamide
CID 25013474
N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide
CID 146585149
N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbamoyl]-2,3-difluorophenyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-fluoro-4-methylphenyl)benzamide
CID 175618311
5-N-(4-bromo-2-fluorophenyl)isoquinoline-5,8-diamine
CID 43448758
4-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-[1,2]thiazolo[5,4-c]pyridine-5-carboxamide
CID 88913019
5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]benzonitrile
CID 107389663

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluoroanilino)-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]thieno[3,2-c]pyridine-2-carboxamide?
The IUPAC name of 3-(4-bromo-2-fluoroanilino)-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]thieno[3,2-c]pyridine-2-carboxamide (CID 59703895) is 3-(4-bromo-2-fluoroanilino)-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]thieno[3,2-c]pyridine-2-carboxamide.
What is the SMILES notation for 3-(4-bromo-2-fluoroanilino)-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]thieno[3,2-c]pyridine-2-carboxamide?
The canonical SMILES for 3-(4-bromo-2-fluoroanilino)-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]thieno[3,2-c]pyridine-2-carboxamide is CC1(C)OC[C@H](CONC(=O)c2sc3ccncc3c2Nc2ccc(Br)cc2F)O1.
What is the InChIKey of 3-(4-bromo-2-fluoroanilino)-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]thieno[3,2-c]pyridine-2-carboxamide?
The InChIKey is XXSKEYLUPAZYJQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H19BrFN3O4S/c1-20(2)27-9-12(29-20)10-28-25-19(26)18-17(13-8-23-6-5-16(13)30-18)24-15-4-3-11(21)7-14(15)22/h3-8,12,24H,9-10H2,1-2H3,(H,25,26)/t12-/m1/s1.
What are the key properties of 3-(4-bromo-2-fluoroanilino)-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]thieno[3,2-c]pyridine-2-carboxamide?
3-(4-bromo-2-fluoroanilino)-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]thieno[3,2-c]pyridine-2-carboxamide has a molecular weight of 496.36 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluoroanilino)-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]thieno[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 59703895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).