3-[(2-fluoro-4-iodocyclohexa-2,4-dien-1-yl)amino]-N-pyrrolidin-3-yloxyfuro[3,2-c]pyridine-2-carboxamide

C18H18FIN4O3 — CID 88886034

IUPAC3-[(2-fluoro-4-iodocyclohexa-2,4-dien-1-yl)amino]-N-pyrrolidin-3-yloxyfuro[3,2-c]pyridine-2-carboxamide
SMILESO=C(NOC1CCNC1)c1oc2ccncc2c1NC1CC=C(I)C=C1F
InChIInChI=1S/C18H18FIN4O3/c19-13-7-10(20)1-2-14(13)23-16-12-9-22-6-4-15(12)26-17(16)18(25)24-27-11-3-5-21-8-11/h1,4,6-7,9,11,14,21,23H,2-3,5,8H2,(H,24,25)
InChIKeyXFSQLYFNOKRVBV-UHFFFAOYSA-N
MW484.27 g/mol
LogP3.21
Rot. Bonds5

About 3-[(2-fluoro-4-iodocyclohexa-2,4-dien-1-yl)amino]-N-pyrrolidin-3-yloxyfuro[3,2-c]pyridine-2-carboxamide

3-[(2-fluoro-4-iodocyclohexa-2,4-dien-1-yl)amino]-N-pyrrolidin-3-yloxyfuro[3,2-c]pyridine-2-carboxamide (PubChem CID 88886034) has the molecular formula C18H18FIN4O3 and a molecular weight of 484.27 g/mol. Its IUPAC name is 3-[(2-fluoro-4-iodocyclohexa-2,4-dien-1-yl)amino]-N-pyrrolidin-3-yloxyfuro[3,2-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[(2-fluoro-4-iodocyclohexa-2,4-dien-1-yl)amino]-N-pyrrolidin-3-yloxyfuro[3,2-c]pyridine-2-carboxamide
PubChem CID88886034
Molecular FormulaC18H18FIN4O3
Molecular Weight484.27 g/mol
Exact Mass484.04
IUPAC Name3-[(2-fluoro-4-iodocyclohexa-2,4-dien-1-yl)amino]-N-pyrrolidin-3-yloxyfuro[3,2-c]pyridine-2-carboxamide
SMILESO=C(NOC1CCNC1)c1oc2ccncc2c1NC1CC=C(I)C=C1F
InChIInChI=1S/C18H18FIN4O3/c19-13-7-10(20)1-2-14(13)23-16-12-9-22-6-4-15(12)26-17(16)18(25)24-27-11-3-5-21-8-11/h1,4,6-7,9,11,14,21,23H,2-3,5,8H2,(H,24,25)
InChIKeyXFSQLYFNOKRVBV-UHFFFAOYSA-N
XLogP3.21
TPSA88.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.27
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-iodocyclohexa-2,4-dien-1-yl)amino]-N-pyrrolidin-3-yloxyfuro[3,2-c]pyridine-2-carboxamide?
The IUPAC name of 3-[(2-fluoro-4-iodocyclohexa-2,4-dien-1-yl)amino]-N-pyrrolidin-3-yloxyfuro[3,2-c]pyridine-2-carboxamide (CID 88886034) is 3-[(2-fluoro-4-iodocyclohexa-2,4-dien-1-yl)amino]-N-pyrrolidin-3-yloxyfuro[3,2-c]pyridine-2-carboxamide.
What is the SMILES notation for 3-[(2-fluoro-4-iodocyclohexa-2,4-dien-1-yl)amino]-N-pyrrolidin-3-yloxyfuro[3,2-c]pyridine-2-carboxamide?
The canonical SMILES for 3-[(2-fluoro-4-iodocyclohexa-2,4-dien-1-yl)amino]-N-pyrrolidin-3-yloxyfuro[3,2-c]pyridine-2-carboxamide is O=C(NOC1CCNC1)c1oc2ccncc2c1NC1CC=C(I)C=C1F.
What is the InChIKey of 3-[(2-fluoro-4-iodocyclohexa-2,4-dien-1-yl)amino]-N-pyrrolidin-3-yloxyfuro[3,2-c]pyridine-2-carboxamide?
The InChIKey is XFSQLYFNOKRVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FIN4O3/c19-13-7-10(20)1-2-14(13)23-16-12-9-22-6-4-15(12)26-17(16)18(25)24-27-11-3-5-21-8-11/h1,4,6-7,9,11,14,21,23H,2-3,5,8H2,(H,24,25).
What are the key properties of 3-[(2-fluoro-4-iodocyclohexa-2,4-dien-1-yl)amino]-N-pyrrolidin-3-yloxyfuro[3,2-c]pyridine-2-carboxamide?
3-[(2-fluoro-4-iodocyclohexa-2,4-dien-1-yl)amino]-N-pyrrolidin-3-yloxyfuro[3,2-c]pyridine-2-carboxamide has a molecular weight of 484.27 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-4-iodocyclohexa-2,4-dien-1-yl)amino]-N-pyrrolidin-3-yloxyfuro[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 88886034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).