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3-chloro-N-[2-[3-cyano-3-(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide

C31H22ClF5N4O4 — CID 156872945

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-chloro-N-[2-[3-cyano-3-(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide
SMILESN#CC1(CF)COc2c1cc(C(O)(CNC(=O)c1cc(OC3CC3)c3ncc(Cl)cc3c1)C(F)(F)F)nc2-c1ccc(F)cc1
InChIInChI=1S/C31H22ClF5N4O4/c32-19-8-17-7-18(9-23(25(17)39-11-19)45-21-5-6-21)28(42)40-14-30(43,31(35,36)37)24-10-22-27(44-15-29(22,12-33)13-38)26(41-24)16-1-3-20(34)4-2-16/h1-4,7-11,21,43H,5-6,12,14-15H2,(H,40,42)
InChIKeyFGVPHXNQTFSADW-UHFFFAOYSA-N
MW644.98 g/mol
LogP5.93
Rot. Bonds8

About 3-chloro-N-[2-[3-cyano-3-(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide

3-chloro-N-[2-[3-cyano-3-(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide (PubChem CID 156872945) has the molecular formula C31H22ClF5N4O4 and a molecular weight of 644.98 g/mol. Its IUPAC name is 3-chloro-N-[2-[3-cyano-3-(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-[3-cyano-3-(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide
PubChem CID156872945
Molecular FormulaC31H22ClF5N4O4
Molecular Weight644.98 g/mol
Exact Mass644.12
IUPAC Name3-chloro-N-[2-[3-cyano-3-(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide
SMILESN#CC1(CF)COc2c1cc(C(O)(CNC(=O)c1cc(OC3CC3)c3ncc(Cl)cc3c1)C(F)(F)F)nc2-c1ccc(F)cc1
InChIInChI=1S/C31H22ClF5N4O4/c32-19-8-17-7-18(9-23(25(17)39-11-19)45-21-5-6-21)28(42)40-14-30(43,31(35,36)37)24-10-22-27(44-15-29(22,12-33)13-38)26(41-24)16-1-3-20(34)4-2-16/h1-4,7-11,21,43H,5-6,12,14-15H2,(H,40,42)
InChIKeyFGVPHXNQTFSADW-UHFFFAOYSA-N
XLogP5.93
TPSA117.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.98
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-chloro-N-[2-[3-cyano-3-(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[3-cyano-3-(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide?
The IUPAC name of 3-chloro-N-[2-[3-cyano-3-(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide (CID 156872945) is 3-chloro-N-[2-[3-cyano-3-(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-[3-cyano-3-(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide?
The canonical SMILES for 3-chloro-N-[2-[3-cyano-3-(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide is N#CC1(CF)COc2c1cc(C(O)(CNC(=O)c1cc(OC3CC3)c3ncc(Cl)cc3c1)C(F)(F)F)nc2-c1ccc(F)cc1.
What is the InChIKey of 3-chloro-N-[2-[3-cyano-3-(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide?
The InChIKey is FGVPHXNQTFSADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22ClF5N4O4/c32-19-8-17-7-18(9-23(25(17)39-11-19)45-21-5-6-21)28(42)40-14-30(43,31(35,36)37)24-10-22-27(44-15-29(22,12-33)13-38)26(41-24)16-1-3-20(34)4-2-16/h1-4,7-11,21,43H,5-6,12,14-15H2,(H,40,42).
What are the key properties of 3-chloro-N-[2-[3-cyano-3-(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide?
3-chloro-N-[2-[3-cyano-3-(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide has a molecular weight of 644.98 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[3-cyano-3-(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide is sourced from PubChem (CID 156872945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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