N-[4-fluoro-3-(5-thiophen-3-yl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-5-methylfuran-2-carboxamide

C23H16FN3O2S — CID 140653522

IUPACN-[4-fluoro-3-(5-thiophen-3-yl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-5-methylfuran-2-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(F)c(C3=Nc4ncc(-c5ccsc5)cc4C3)c2)o1
InChIInChI=1S/C23H16FN3O2S/c1-13-2-5-21(29-13)23(28)26-17-3-4-19(24)18(10-17)20-9-15-8-16(11-25-22(15)27-20)14-6-7-30-12-14/h2-8,10-12H,9H2,1H3,(H,26,28)
InChIKeyKVOBSFSUGLWDQB-UHFFFAOYSA-N
MW417.47 g/mol
LogP5.78
Rot. Bonds4

About N-[4-fluoro-3-(5-thiophen-3-yl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-5-methylfuran-2-carboxamide

N-[4-fluoro-3-(5-thiophen-3-yl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-5-methylfuran-2-carboxamide (PubChem CID 140653522) has the molecular formula C23H16FN3O2S and a molecular weight of 417.47 g/mol. Its IUPAC name is N-[4-fluoro-3-(5-thiophen-3-yl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-5-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(5-thiophen-3-yl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-5-methylfuran-2-carboxamide
PubChem CID140653522
Molecular FormulaC23H16FN3O2S
Molecular Weight417.47 g/mol
Exact Mass417.09
IUPAC NameN-[4-fluoro-3-(5-thiophen-3-yl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-5-methylfuran-2-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(F)c(C3=Nc4ncc(-c5ccsc5)cc4C3)c2)o1
InChIInChI=1S/C23H16FN3O2S/c1-13-2-5-21(29-13)23(28)26-17-3-4-19(24)18(10-17)20-9-15-8-16(11-25-22(15)27-20)14-6-7-30-12-14/h2-8,10-12H,9H2,1H3,(H,26,28)
InChIKeyKVOBSFSUGLWDQB-UHFFFAOYSA-N
XLogP5.78
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.47
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(5-thiophen-3-yl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-5-methylfuran-2-carboxamide?
The IUPAC name of N-[4-fluoro-3-(5-thiophen-3-yl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-5-methylfuran-2-carboxamide (CID 140653522) is N-[4-fluoro-3-(5-thiophen-3-yl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-5-methylfuran-2-carboxamide.
What is the SMILES notation for N-[4-fluoro-3-(5-thiophen-3-yl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-5-methylfuran-2-carboxamide?
The canonical SMILES for N-[4-fluoro-3-(5-thiophen-3-yl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-5-methylfuran-2-carboxamide is Cc1ccc(C(=O)Nc2ccc(F)c(C3=Nc4ncc(-c5ccsc5)cc4C3)c2)o1.
What is the InChIKey of N-[4-fluoro-3-(5-thiophen-3-yl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-5-methylfuran-2-carboxamide?
The InChIKey is KVOBSFSUGLWDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O2S/c1-13-2-5-21(29-13)23(28)26-17-3-4-19(24)18(10-17)20-9-15-8-16(11-25-22(15)27-20)14-6-7-30-12-14/h2-8,10-12H,9H2,1H3,(H,26,28).
What are the key properties of N-[4-fluoro-3-(5-thiophen-3-yl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-5-methylfuran-2-carboxamide?
N-[4-fluoro-3-(5-thiophen-3-yl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-5-methylfuran-2-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(5-thiophen-3-yl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-5-methylfuran-2-carboxamide is sourced from PubChem (CID 140653522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).