1-[4-[4-[7-amino-2-(1-benzothiophen-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone

C25H23N5O2S — CID 66760097

IUPAC1-[4-[4-[7-amino-2-(1-benzothiophen-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5csc6ccccc56)cc34)cn2)CC1
InChIInChI=1S/C25H23N5O2S/c1-15(31)29-8-6-17(7-9-29)30-13-16(11-28-30)20-12-27-25(26)24-19(20)10-22(32-24)21-14-33-23-5-3-2-4-18(21)23/h2-5,10-14,17H,6-9H2,1H3,(H2,26,27)
InChIKeyPPDQFCISGDOHIO-UHFFFAOYSA-N
MW457.56 g/mol
LogP5.34
Rot. Bonds3

About 1-[4-[4-[7-amino-2-(1-benzothiophen-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone

1-[4-[4-[7-amino-2-(1-benzothiophen-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone (PubChem CID 66760097) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is 1-[4-[4-[7-amino-2-(1-benzothiophen-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[7-amino-2-(1-benzothiophen-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone
PubChem CID66760097
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC Name1-[4-[4-[7-amino-2-(1-benzothiophen-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5csc6ccccc56)cc34)cn2)CC1
InChIInChI=1S/C25H23N5O2S/c1-15(31)29-8-6-17(7-9-29)30-13-16(11-28-30)20-12-27-25(26)24-19(20)10-22(32-24)21-14-33-23-5-3-2-4-18(21)23/h2-5,10-14,17H,6-9H2,1H3,(H2,26,27)
InChIKeyPPDQFCISGDOHIO-UHFFFAOYSA-N
XLogP5.34
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[7-amino-2-(1-benzothiophen-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[7-amino-2-(1-benzothiophen-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone (CID 66760097) is 1-[4-[4-[7-amino-2-(1-benzothiophen-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[7-amino-2-(1-benzothiophen-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[7-amino-2-(1-benzothiophen-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5csc6ccccc56)cc34)cn2)CC1.
What is the InChIKey of 1-[4-[4-[7-amino-2-(1-benzothiophen-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone?
The InChIKey is PPDQFCISGDOHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-15(31)29-8-6-17(7-9-29)30-13-16(11-28-30)20-12-27-25(26)24-19(20)10-22(32-24)21-14-33-23-5-3-2-4-18(21)23/h2-5,10-14,17H,6-9H2,1H3,(H2,26,27).
What are the key properties of 1-[4-[4-[7-amino-2-(1-benzothiophen-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone?
1-[4-[4-[7-amino-2-(1-benzothiophen-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone has a molecular weight of 457.56 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[7-amino-2-(1-benzothiophen-3-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 66760097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).