6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-3-hydroxy-2,3-dihydro-1H-indene-5-carboxamide

C28H25ClF2N2O3 — CID 170188741

About 6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-3-hydroxy-2,3-dihydro-1H-indene-5-carboxamide

6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-3-hydroxy-2,3-dihydro-1H-indene-5-carboxamide (PubChem CID 170188741) has the molecular formula C28H25ClF2N2O3 and a molecular weight of 510.97 g/mol. Its IUPAC name is 6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-3-hydroxy-2,3-dihydro-1H-indene-5-carboxamide.

Molecular Properties

• Compound Name: 6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-3-hydroxy-2,3-dihydro-1H-indene-5-carboxamide
• PubChem CID: 170188741
• Molecular Formula: C28H25ClF2N2O3
• Molecular Weight: 510.97 g/mol
• Exact Mass: 510.15
• IUPAC Name: 6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-3-hydroxy-2,3-dihydro-1H-indene-5-carboxamide
• SMILES: NC(=O)c1cc2c(c(F)c1-c1c(Cl)c(F)cc3c1C[C@](c1ccccc1)([C@@H]1CCCN1)O3)CCC2O
• InChI: InChI=1S/C28H25ClF2N2O3/c29-25-19(30)12-21-18(13-28(36-21,22-7-4-10-33-22)14-5-2-1-3-6-14)23(25)24-17(27(32)35)11-16-15(26(24)31)8-9-20(16)34/h1-3,5-6,11-12,20,22,33-34H,4,7-10,13H2,(H2,32,35)/t20?,22-,28-/m0/s1
• InChIKey: FUMRGCJRHRUEFH-SUGZVEKUSA-N
• XLogP: 4.95
• TPSA: 84.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.97
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-3-hydroxy-2,3-dihydro-1H-indene-5-carboxamide?

The IUPAC name of 6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-3-hydroxy-2,3-dihydro-1H-indene-5-carboxamide (CID 170188741) is 6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-3-hydroxy-2,3-dihydro-1H-indene-5-carboxamide.

What is the SMILES notation for 6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-3-hydroxy-2,3-dihydro-1H-indene-5-carboxamide?

The canonical SMILES for 6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-3-hydroxy-2,3-dihydro-1H-indene-5-carboxamide is NC(=O)c1cc2c(c(F)c1-c1c(Cl)c(F)cc3c1C[C@](c1ccccc1)([C@@H]1CCCN1)O3)CCC2O.

What is the InChIKey of 6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-3-hydroxy-2,3-dihydro-1H-indene-5-carboxamide?

The InChIKey is FUMRGCJRHRUEFH-SUGZVEKUSA-N. The full InChI is InChI=1S/C28H25ClF2N2O3/c29-25-19(30)12-21-18(13-28(36-21,22-7-4-10-33-22)14-5-2-1-3-6-14)23(25)24-17(27(32)35)11-16-15(26(24)31)8-9-20(16)34/h1-3,5-6,11-12,20,22,33-34H,4,7-10,13H2,(H2,32,35)/t20?,22-,28-/m0/s1.

What are the key properties of 6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-3-hydroxy-2,3-dihydro-1H-indene-5-carboxamide?

6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-3-hydroxy-2,3-dihydro-1H-indene-5-carboxamide has a molecular weight of 510.97 g/mol, XLogP of 4.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-3-hydroxy-2,3-dihydro-1H-indene-5-carboxamide is sourced from PubChem (CID 170188741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).