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

C29H26ClF3N2O3 — CID 170188726

IUPAC6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-2,7-difluoro-3-hydroxy-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
SMILESCNC(=O)c1cc2c(c(F)c1-c1c(Cl)c(F)cc3c1C[C@](c1ccccc1)([C@@H]1CCCN1)O3)CC(F)C2O
InChIInChI=1S/C29H26ClF3N2O3/c1-34-28(37)17-10-16-15(11-20(32)27(16)36)26(33)24(17)23-18-13-29(22-8-5-9-35-22,14-6-3-2-4-7-14)38-21(18)12-19(31)25(23)30/h2-4,6-7,10,12,20,22,27,35-36H,5,8-9,11,13H2,1H3,(H,34,37)/t20?,22-,27?,29-/m0/s1
InChIKeyIPXJVYPYOZCLPF-ROJULWBESA-N
MW542.99 g/mol
LogP5.15
Rot. Bonds4

About 6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-2,7-difluoro-3-hydroxy-N-methyl-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]-2,7-difluoro-3-hydroxy-N-methyl-2,3-dihydro-1H-indene-5-carboxamide (PubChem CID 170188726) has the molecular formula C29H26ClF3N2O3 and a molecular weight of 542.99 g/mol. Its IUPAC name is 6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-2,7-difluoro-3-hydroxy-N-methyl-2,3-dihydro-1H-indene-5-carboxamide.

Molecular Properties

Compound Name6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-2,7-difluoro-3-hydroxy-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
PubChem CID170188726
Molecular FormulaC29H26ClF3N2O3
Molecular Weight542.99 g/mol
Exact Mass542.16
IUPAC Name6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-2,7-difluoro-3-hydroxy-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
SMILESCNC(=O)c1cc2c(c(F)c1-c1c(Cl)c(F)cc3c1C[C@](c1ccccc1)([C@@H]1CCCN1)O3)CC(F)C2O
InChIInChI=1S/C29H26ClF3N2O3/c1-34-28(37)17-10-16-15(11-20(32)27(16)36)26(33)24(17)23-18-13-29(22-8-5-9-35-22,14-6-3-2-4-7-14)38-21(18)12-19(31)25(23)30/h2-4,6-7,10,12,20,22,27,35-36H,5,8-9,11,13H2,1H3,(H,34,37)/t20?,22-,27?,29-/m0/s1
InChIKeyIPXJVYPYOZCLPF-ROJULWBESA-N
XLogP5.15
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.99
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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]-2,7-difluoro-3-hydroxy-N-methyl-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]-2,7-difluoro-3-hydroxy-N-methyl-2,3-dihydro-1H-indene-5-carboxamide (CID 170188726) is 6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-2,7-difluoro-3-hydroxy-N-methyl-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]-2,7-difluoro-3-hydroxy-N-methyl-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]-2,7-difluoro-3-hydroxy-N-methyl-2,3-dihydro-1H-indene-5-carboxamide is CNC(=O)c1cc2c(c(F)c1-c1c(Cl)c(F)cc3c1C[C@](c1ccccc1)([C@@H]1CCCN1)O3)CC(F)C2O.
What is the InChIKey of 6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-2,7-difluoro-3-hydroxy-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?
The InChIKey is IPXJVYPYOZCLPF-ROJULWBESA-N. The full InChI is InChI=1S/C29H26ClF3N2O3/c1-34-28(37)17-10-16-15(11-20(32)27(16)36)26(33)24(17)23-18-13-29(22-8-5-9-35-22,14-6-3-2-4-7-14)38-21(18)12-19(31)25(23)30/h2-4,6-7,10,12,20,22,27,35-36H,5,8-9,11,13H2,1H3,(H,34,37)/t20?,22-,27?,29-/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]-2,7-difluoro-3-hydroxy-N-methyl-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]-2,7-difluoro-3-hydroxy-N-methyl-2,3-dihydro-1H-indene-5-carboxamide has a molecular weight of 542.99 g/mol, XLogP of 5.15, 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]-2,7-difluoro-3-hydroxy-N-methyl-2,3-dihydro-1H-indene-5-carboxamide is sourced from PubChem (CID 170188726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).