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

C30H29ClF2N2O3 — CID 170188752

IUPAC6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-2-hydroxy-N,3-dimethyl-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(O)C2C
InChIInChI=1S/C30H29ClF2N2O3/c1-15-17-11-19(29(37)34-2)26(28(33)18(17)12-22(15)36)25-20-14-30(24-9-6-10-35-24,16-7-4-3-5-8-16)38-23(20)13-21(32)27(25)31/h3-5,7-8,11,13,15,22,24,35-36H,6,9-10,12,14H2,1-2H3,(H,34,37)/t15?,22?,24-,30-/m0/s1
InChIKeyXQTKAJDHIUGDIN-CSMZWDPHSA-N
MW539.02 g/mol
LogP5.25
Rot. Bonds4

About 6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-2-hydroxy-N,3-dimethyl-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-2-hydroxy-N,3-dimethyl-2,3-dihydro-1H-indene-5-carboxamide (PubChem CID 170188752) has the molecular formula C30H29ClF2N2O3 and a molecular weight of 539.02 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-2-hydroxy-N,3-dimethyl-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]-7-fluoro-2-hydroxy-N,3-dimethyl-2,3-dihydro-1H-indene-5-carboxamide
PubChem CID170188752
Molecular FormulaC30H29ClF2N2O3
Molecular Weight539.02 g/mol
Exact Mass538.18
IUPAC Name6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-2-hydroxy-N,3-dimethyl-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(O)C2C
InChIInChI=1S/C30H29ClF2N2O3/c1-15-17-11-19(29(37)34-2)26(28(33)18(17)12-22(15)36)25-20-14-30(24-9-6-10-35-24,16-7-4-3-5-8-16)38-23(20)13-21(32)27(25)31/h3-5,7-8,11,13,15,22,24,35-36H,6,9-10,12,14H2,1-2H3,(H,34,37)/t15?,22?,24-,30-/m0/s1
InChIKeyXQTKAJDHIUGDIN-CSMZWDPHSA-N
XLogP5.25
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.02
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-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 170188728
(2R)-6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-2-hydroxy-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
CID 170188737
6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-N-methyl-3-methylsulfonyl-2,3-dihydro-1H-indene-5-carboxamide
CID 170188730
(2R)-6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-2-(2-hydroxyethoxy)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
CID 170188787
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
(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
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
4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-5-propanoyl-1H-pyridin-2-one
CID 159744960
(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
(2S,14R,15S)-8-chloro-7,11-difluoro-15-hydroxy-14-methyl-2-[(2S)-pyrrolidin-2-yl]-26-oxa-20-azahexacyclo[19.3.1.12,5.04,9.010,18.012,16]hexacosa-1(25),4(9),5,7,10(18),11,16,21,23-nonaen-19-one
CID 170188887
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
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

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-2-hydroxy-N,3-dimethyl-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-2-hydroxy-N,3-dimethyl-2,3-dihydro-1H-indene-5-carboxamide (CID 170188752) is 6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-2-hydroxy-N,3-dimethyl-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-2-hydroxy-N,3-dimethyl-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-2-hydroxy-N,3-dimethyl-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(O)C2C.
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-2-hydroxy-N,3-dimethyl-2,3-dihydro-1H-indene-5-carboxamide?
The InChIKey is XQTKAJDHIUGDIN-CSMZWDPHSA-N. The full InChI is InChI=1S/C30H29ClF2N2O3/c1-15-17-11-19(29(37)34-2)26(28(33)18(17)12-22(15)36)25-20-14-30(24-9-6-10-35-24,16-7-4-3-5-8-16)38-23(20)13-21(32)27(25)31/h3-5,7-8,11,13,15,22,24,35-36H,6,9-10,12,14H2,1-2H3,(H,34,37)/t15?,22?,24-,30-/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-2-hydroxy-N,3-dimethyl-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-2-hydroxy-N,3-dimethyl-2,3-dihydro-1H-indene-5-carboxamide has a molecular weight of 539.02 g/mol, XLogP of 5.25, 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-2-hydroxy-N,3-dimethyl-2,3-dihydro-1H-indene-5-carboxamide is sourced from PubChem (CID 170188752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).