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

C29H21ClF2N4O4 — CID 176770484

About 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

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 (PubChem CID 176770484) has the molecular formula C29H21ClF2N4O4 and a molecular weight of 562.96 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 176770484
• Molecular Formula: C29H21ClF2N4O4
• Molecular Weight: 562.96 g/mol
• Exact Mass: 562.12
• IUPAC Name: 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
• SMILES: NC(=O)c1cc2c(c(F)c1-c1c(Cl)c(F)cc3c1C[C@](c1ccccc1)([C@@H]1CCCN1)O3)Oc1nnccc1O2
• InChI: InChI=1S/C29H21ClF2N4O4/c30-24-17(31)12-19-16(13-29(40-19,21-7-4-9-34-21)14-5-2-1-3-6-14)22(24)23-15(27(33)37)11-20-26(25(23)32)39-28-18(38-20)8-10-35-36-28/h1-3,5-6,8,10-12,21,34H,4,7,9,13H2,(H2,33,37)/t21-,29-/m0/s1
• InChIKey: UFQHZYUNLLLOQW-LGGPFLRQSA-N
• XLogP: 5.65
• TPSA: 108.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.96
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is NC(=O)c1cc2c(c(F)c1-c1c(Cl)c(F)cc3c1C[C@](c1ccccc1)([C@@H]1CCCN1)O3)Oc1nnccc1O2.

What is the InChIKey of 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?

The InChIKey is UFQHZYUNLLLOQW-LGGPFLRQSA-N. The full InChI is InChI=1S/C29H21ClF2N4O4/c30-24-17(31)12-19-16(13-29(40-19,21-7-4-9-34-21)14-5-2-1-3-6-14)22(24)23-15(27(33)37)11-20-26(25(23)32)39-28-18(38-20)8-10-35-36-28/h1-3,5-6,8,10-12,21,34H,4,7,9,13H2,(H2,33,37)/t21-,29-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 562.96 g/mol, XLogP of 5.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 176770484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).