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

C32H24ClF5N4O5 — CID 176770548

IUPAC7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-1-oxo-2-(3,3,3-trifluoropropyl)-[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)Oc1cnn(CCC(F)(F)F)c(=O)c1O2
InChIInChI=1S/C32H24ClF5N4O5/c33-25-18(34)12-19-17(13-31(47-19,22-7-4-9-40-22)15-5-2-1-3-6-15)23(25)24-16(29(39)43)11-20-27(26(24)35)46-21-14-41-42(10-8-32(36,37)38)30(44)28(21)45-20/h1-3,5-6,11-12,14,22,40H,4,7-10,13H2,(H2,39,43)/t22-,31-/m0/s1
InChIKeyZUZYYMFINQCRTM-UGDMGKLASA-N
MW675.01 g/mol
LogP6.37
Rot. Bonds6

About 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-1-oxo-2-(3,3,3-trifluoropropyl)-[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-1-oxo-2-(3,3,3-trifluoropropyl)-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide (PubChem CID 176770548) has the molecular formula C32H24ClF5N4O5 and a molecular weight of 675.01 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-1-oxo-2-(3,3,3-trifluoropropyl)-[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-1-oxo-2-(3,3,3-trifluoropropyl)-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide
PubChem CID176770548
Molecular FormulaC32H24ClF5N4O5
Molecular Weight675.01 g/mol
Exact Mass674.14
IUPAC Name7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-1-oxo-2-(3,3,3-trifluoropropyl)-[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)Oc1cnn(CCC(F)(F)F)c(=O)c1O2
InChIInChI=1S/C32H24ClF5N4O5/c33-25-18(34)12-19-17(13-31(47-19,22-7-4-9-40-22)15-5-2-1-3-6-15)23(25)24-16(29(39)43)11-20-27(26(24)35)46-21-14-41-42(10-8-32(36,37)38)30(44)28(21)45-20/h1-3,5-6,11-12,14,22,40H,4,7-10,13H2,(H2,39,43)/t22-,31-/m0/s1
InChIKeyZUZYYMFINQCRTM-UGDMGKLASA-N
XLogP6.37
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.01
LogP ≤ 56.37
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-1-oxo-2-(3,3,3-trifluoropropyl)-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide with MolForge

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Related Compounds

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
7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-3-methyl-4-oxo-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide
CID 176770494
8-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-9-fluoro-[1,4]benzodioxino[2,3-c]pyridazine-7-carboxamide
CID 176770484
7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-N-methyl-4-oxo-3-(trifluoromethyl)-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide
CID 176770393
7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-cyclopropyl-6-fluoro-N-methyl-4-oxo-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide
CID 176770346
7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-8-fluoro-9H-pyrazolo[5,1-b][1,3]benzoxazine-6-carboxamide
CID 176770530
6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-5-fluorospiro[3H-1,4-benzodioxine-2,3'-oxetane]-7-carboxamide
CID 176770424
7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-10-hydroxy-10H-chromeno[2,3-b]pyrazine-8-carboxamide
CID 176770378
8-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-5H-chromeno[3,4-c]pyridazine-9-carboxamide
CID 176770248
7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-8-fluorospiro[2,4-dihydro-1,4-benzoxazine-3,1'-cyclopropane]-6-carboxamide
CID 176770412
(1R,2R)-6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-2,7-difluoro-1-hydroxy-2,3-dihydro-1H-indene-5-carboxamide
CID 170188910
(1S,2S)-6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-2-methyl-2,3-dihydro-1H-indene-5-carboxamide
CID 170188909

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-1-oxo-2-(3,3,3-trifluoropropyl)-[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-1-oxo-2-(3,3,3-trifluoropropyl)-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide (CID 176770548) is 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-1-oxo-2-(3,3,3-trifluoropropyl)-[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-1-oxo-2-(3,3,3-trifluoropropyl)-[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-1-oxo-2-(3,3,3-trifluoropropyl)-[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)Oc1cnn(CCC(F)(F)F)c(=O)c1O2.
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-1-oxo-2-(3,3,3-trifluoropropyl)-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide?
The InChIKey is ZUZYYMFINQCRTM-UGDMGKLASA-N. The full InChI is InChI=1S/C32H24ClF5N4O5/c33-25-18(34)12-19-17(13-31(47-19,22-7-4-9-40-22)15-5-2-1-3-6-15)23(25)24-16(29(39)43)11-20-27(26(24)35)46-21-14-41-42(10-8-32(36,37)38)30(44)28(21)45-20/h1-3,5-6,11-12,14,22,40H,4,7-10,13H2,(H2,39,43)/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-1-oxo-2-(3,3,3-trifluoropropyl)-[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-1-oxo-2-(3,3,3-trifluoropropyl)-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide has a molecular weight of 675.01 g/mol, XLogP of 6.37, 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-1-oxo-2-(3,3,3-trifluoropropyl)-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide is sourced from PubChem (CID 176770548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).