[3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl] N-(2-piperidin-1-ylethoxy)carbamate

C21H22FIN4O4 — CID 87407136

IUPAC[3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl] N-(2-piperidin-1-ylethoxy)carbamate
SMILESO=C(NOCCN1CCCCC1)Oc1oc2ccncc2c1Nc1ccc(I)cc1F
InChIInChI=1S/C21H22FIN4O4/c22-16-12-14(23)4-5-17(16)25-19-15-13-24-7-6-18(15)30-20(19)31-21(28)26-29-11-10-27-8-2-1-3-9-27/h4-7,12-13,25H,1-3,8-11H2,(H,26,28)
InChIKeyXQRLXLVWATWIJM-UHFFFAOYSA-N
MW540.33 g/mol
LogP4.82
Rot. Bonds7

About [3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl] N-(2-piperidin-1-ylethoxy)carbamate

[3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl] N-(2-piperidin-1-ylethoxy)carbamate (PubChem CID 87407136) has the molecular formula C21H22FIN4O4 and a molecular weight of 540.33 g/mol. Its IUPAC name is [3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl] N-(2-piperidin-1-ylethoxy)carbamate.

Molecular Properties

Compound Name[3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl] N-(2-piperidin-1-ylethoxy)carbamate
PubChem CID87407136
Molecular FormulaC21H22FIN4O4
Molecular Weight540.33 g/mol
Exact Mass540.07
IUPAC Name[3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl] N-(2-piperidin-1-ylethoxy)carbamate
SMILESO=C(NOCCN1CCCCC1)Oc1oc2ccncc2c1Nc1ccc(I)cc1F
InChIInChI=1S/C21H22FIN4O4/c22-16-12-14(23)4-5-17(16)25-19-15-13-24-7-6-18(15)30-20(19)31-21(28)26-29-11-10-27-8-2-1-3-9-27/h4-7,12-13,25H,1-3,8-11H2,(H,26,28)
InChIKeyXQRLXLVWATWIJM-UHFFFAOYSA-N
XLogP4.82
TPSA88.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.33
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl] N-(2-piperidin-1-ylethoxy)carbamate?
The IUPAC name of [3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl] N-(2-piperidin-1-ylethoxy)carbamate (CID 87407136) is [3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl] N-(2-piperidin-1-ylethoxy)carbamate.
What is the SMILES notation for [3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl] N-(2-piperidin-1-ylethoxy)carbamate?
The canonical SMILES for [3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl] N-(2-piperidin-1-ylethoxy)carbamate is O=C(NOCCN1CCCCC1)Oc1oc2ccncc2c1Nc1ccc(I)cc1F.
What is the InChIKey of [3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl] N-(2-piperidin-1-ylethoxy)carbamate?
The InChIKey is XQRLXLVWATWIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FIN4O4/c22-16-12-14(23)4-5-17(16)25-19-15-13-24-7-6-18(15)30-20(19)31-21(28)26-29-11-10-27-8-2-1-3-9-27/h4-7,12-13,25H,1-3,8-11H2,(H,26,28).
What are the key properties of [3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl] N-(2-piperidin-1-ylethoxy)carbamate?
[3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl] N-(2-piperidin-1-ylethoxy)carbamate has a molecular weight of 540.33 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl] N-(2-piperidin-1-ylethoxy)carbamate is sourced from PubChem (CID 87407136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).