(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

C28H24ClF3N2O3 — CID 170188910

IUPAC(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
SMILESNC(=O)c1cc2c(c(F)c1-c1c(Cl)c(F)cc3c1C[C@](c1ccccc1)([C@@H]1CCCN1)O3)[C@@H](O)[C@H](F)C2
InChIInChI=1S/C28H24ClF3N2O3/c29-24-17(30)11-19-16(12-28(37-19,20-7-4-8-34-20)14-5-2-1-3-6-14)22(24)23-15(27(33)36)9-13-10-18(31)26(35)21(13)25(23)32/h1-3,5-6,9,11,18,20,26,34-35H,4,7-8,10,12H2,(H2,33,36)/t18-,20+,26+,28+/m1/s1
InChIKeyBRWROUPVKHBBCT-BDJWAPBYSA-N
MW528.96 g/mol
LogP4.89
Rot. Bonds4

About (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

(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 (PubChem CID 170188910) has the molecular formula C28H24ClF3N2O3 and a molecular weight of 528.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170188910
Molecular FormulaC28H24ClF3N2O3
Molecular Weight528.96 g/mol
Exact Mass528.14
IUPAC Name(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
SMILESNC(=O)c1cc2c(c(F)c1-c1c(Cl)c(F)cc3c1C[C@](c1ccccc1)([C@@H]1CCCN1)O3)[C@@H](O)[C@H](F)C2
InChIInChI=1S/C28H24ClF3N2O3/c29-24-17(30)11-19-16(12-28(37-19,20-7-4-8-34-20)14-5-2-1-3-6-14)22(24)23-15(27(33)36)9-13-10-18(31)26(35)21(13)25(23)32/h1-3,5-6,9,11,18,20,26,34-35H,4,7-8,10,12H2,(H2,33,36)/t18-,20+,26+,28+/m1/s1
InChIKeyBRWROUPVKHBBCT-BDJWAPBYSA-N
XLogP4.89
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.96
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(=O)c1cc2c(c(F)c1-c1c(Cl)c(F)cc3c1C[C@](c1ccccc1)([C@@H]1CCCN1)O3)[C@@H](O)[C@H](F)C2.
What is the InChIKey of (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?
The InChIKey is BRWROUPVKHBBCT-BDJWAPBYSA-N. The full InChI is InChI=1S/C28H24ClF3N2O3/c29-24-17(30)11-19-16(12-28(37-19,20-7-4-8-34-20)14-5-2-1-3-6-14)22(24)23-15(27(33)36)9-13-10-18(31)26(35)21(13)25(23)32/h1-3,5-6,9,11,18,20,26,34-35H,4,7-8,10,12H2,(H2,33,36)/t18-,20+,26+,28+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 528.96 g/mol, XLogP of 4.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170188910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).