7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-3-(2-fluoroethyl)-4-oxo-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide

C31H24ClF3N4O5 — CID 176770318

IUPAC7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-3-(2-fluoroethyl)-4-oxo-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide
SMILESNC(=O)c1cc2c(c(F)c1-c1c(Cl)c(F)cc3c1C[C@](c1ccccc1)([C@@H]1CCCN1)O3)Oc1c(cnn(CCF)c1=O)O2
InChIInChI=1S/C31H24ClF3N4O5/c32-25-18(34)12-19-17(13-31(44-19,22-7-4-9-37-22)15-5-2-1-3-6-15)23(25)24-16(29(36)40)11-20-27(26(24)35)43-28-21(42-20)14-38-39(10-8-33)30(28)41/h1-3,5-6,11-12,14,22,37H,4,7-10,13H2,(H2,36,40)/t22-,31-/m0/s1
InChIKeyAYLJSIYAWORNIR-UGDMGKLASA-N
MW625.00 g/mol
LogP5.39
Rot. Bonds6

About 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-3-(2-fluoroethyl)-4-oxo-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide

7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-3-(2-fluoroethyl)-4-oxo-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide (PubChem CID 176770318) has the molecular formula C31H24ClF3N4O5 and a molecular weight of 625.00 g/mol. Its IUPAC name is 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-3-(2-fluoroethyl)-4-oxo-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide.

Molecular Properties

Compound Name7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-3-(2-fluoroethyl)-4-oxo-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide
PubChem CID176770318
Molecular FormulaC31H24ClF3N4O5
Molecular Weight625.00 g/mol
Exact Mass624.14
IUPAC Name7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-3-(2-fluoroethyl)-4-oxo-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide
SMILESNC(=O)c1cc2c(c(F)c1-c1c(Cl)c(F)cc3c1C[C@](c1ccccc1)([C@@H]1CCCN1)O3)Oc1c(cnn(CCF)c1=O)O2
InChIInChI=1S/C31H24ClF3N4O5/c32-25-18(34)12-19-17(13-31(44-19,22-7-4-9-37-22)15-5-2-1-3-6-15)23(25)24-16(29(36)40)11-20-27(26(24)35)43-28-21(42-20)14-38-39(10-8-33)30(28)41/h1-3,5-6,11-12,14,22,37H,4,7-10,13H2,(H2,36,40)/t22-,31-/m0/s1
InChIKeyAYLJSIYAWORNIR-UGDMGKLASA-N
XLogP5.39
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.00
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-3-(2-fluoroethyl)-4-oxo-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-3-(2-fluoroethyl)-4-oxo-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide?
The IUPAC name of 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-3-(2-fluoroethyl)-4-oxo-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide (CID 176770318) is 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-3-(2-fluoroethyl)-4-oxo-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide.
What is the SMILES notation for 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-3-(2-fluoroethyl)-4-oxo-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide?
The canonical SMILES for 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-3-(2-fluoroethyl)-4-oxo-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide is NC(=O)c1cc2c(c(F)c1-c1c(Cl)c(F)cc3c1C[C@](c1ccccc1)([C@@H]1CCCN1)O3)Oc1c(cnn(CCF)c1=O)O2.
What is the InChIKey of 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-3-(2-fluoroethyl)-4-oxo-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide?
The InChIKey is AYLJSIYAWORNIR-UGDMGKLASA-N. The full InChI is InChI=1S/C31H24ClF3N4O5/c32-25-18(34)12-19-17(13-31(44-19,22-7-4-9-37-22)15-5-2-1-3-6-15)23(25)24-16(29(36)40)11-20-27(26(24)35)43-28-21(42-20)14-38-39(10-8-33)30(28)41/h1-3,5-6,11-12,14,22,37H,4,7-10,13H2,(H2,36,40)/t22-,31-/m0/s1.
What are the key properties of 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-3-(2-fluoroethyl)-4-oxo-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide?
7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-3-(2-fluoroethyl)-4-oxo-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide has a molecular weight of 625.00 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-3-(2-fluoroethyl)-4-oxo-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide is sourced from PubChem (CID 176770318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).