[3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone

C21H16FIN4O2S — CID 25012013

IUPAC[3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1oc2ccncc2c1Nc1ccc(I)cc1F)N1CCCC1c1nccs1
InChIInChI=1S/C21H16FIN4O2S/c22-14-10-12(23)3-4-15(14)26-18-13-11-24-6-5-17(13)29-19(18)21(28)27-8-1-2-16(27)20-25-7-9-30-20/h3-7,9-11,16,26H,1-2,8H2
InChIKeyBYWAVLRNTMTGAL-UHFFFAOYSA-N
MW534.35 g/mol
LogP5.75
Rot. Bonds4

About [3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone

[3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 25012013) has the molecular formula C21H16FIN4O2S and a molecular weight of 534.35 g/mol. Its IUPAC name is [3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
PubChem CID25012013
Molecular FormulaC21H16FIN4O2S
Molecular Weight534.35 g/mol
Exact Mass534.00
IUPAC Name[3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1oc2ccncc2c1Nc1ccc(I)cc1F)N1CCCC1c1nccs1
InChIInChI=1S/C21H16FIN4O2S/c22-14-10-12(23)3-4-15(14)26-18-13-11-24-6-5-17(13)29-19(18)21(28)27-8-1-2-16(27)20-25-7-9-30-20/h3-7,9-11,16,26H,1-2,8H2
InChIKeyBYWAVLRNTMTGAL-UHFFFAOYSA-N
XLogP5.75
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.35
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone (CID 25012013) is [3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone is O=C(c1oc2ccncc2c1Nc1ccc(I)cc1F)N1CCCC1c1nccs1.
What is the InChIKey of [3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is BYWAVLRNTMTGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FIN4O2S/c22-14-10-12(23)3-4-15(14)26-18-13-11-24-6-5-17(13)29-19(18)21(28)27-8-1-2-16(27)20-25-7-9-30-20/h3-7,9-11,16,26H,1-2,8H2.
What are the key properties of [3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?
[3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 534.35 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 25012013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).