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

C30H29ClF2N2O3 — CID 170188714

IUPAC6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-3-hydroxy-N,2-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(C)C2O
InChIInChI=1S/C30H29ClF2N2O3/c1-15-11-17-18(28(15)36)12-19(29(37)34-2)25(27(17)33)24-20-14-30(23-9-6-10-35-23,16-7-4-3-5-8-16)38-22(20)13-21(32)26(24)31/h3-5,7-8,12-13,15,23,28,35-36H,6,9-11,14H2,1-2H3,(H,34,37)/t15?,23-,28?,30-/m0/s1
InChIKeyZCLUDCQBVYPUDO-BVNUTCFVSA-N
MW539.02 g/mol
LogP5.45
Rot. Bonds4

About 6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-3-hydroxy-N,2-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-3-hydroxy-N,2-dimethyl-2,3-dihydro-1H-indene-5-carboxamide (PubChem CID 170188714) 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-3-hydroxy-N,2-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-3-hydroxy-N,2-dimethyl-2,3-dihydro-1H-indene-5-carboxamide
PubChem CID170188714
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-3-hydroxy-N,2-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(C)C2O
InChIInChI=1S/C30H29ClF2N2O3/c1-15-11-17-18(28(15)36)12-19(29(37)34-2)25(27(17)33)24-20-14-30(23-9-6-10-35-23,16-7-4-3-5-8-16)38-22(20)13-21(32)26(24)31/h3-5,7-8,12-13,15,23,28,35-36H,6,9-11,14H2,1-2H3,(H,34,37)/t15?,23-,28?,30-/m0/s1
InChIKeyZCLUDCQBVYPUDO-BVNUTCFVSA-N
XLogP5.45
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 ≤ 55.45
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]-7-fluoro-3-hydroxy-N,2-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-3-hydroxy-N,2-dimethyl-2,3-dihydro-1H-indene-5-carboxamide (CID 170188714) is 6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-3-hydroxy-N,2-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-3-hydroxy-N,2-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-3-hydroxy-N,2-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(C)C2O.
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-N,2-dimethyl-2,3-dihydro-1H-indene-5-carboxamide?
The InChIKey is ZCLUDCQBVYPUDO-BVNUTCFVSA-N. The full InChI is InChI=1S/C30H29ClF2N2O3/c1-15-11-17-18(28(15)36)12-19(29(37)34-2)25(27(17)33)24-20-14-30(23-9-6-10-35-23,16-7-4-3-5-8-16)38-22(20)13-21(32)26(24)31/h3-5,7-8,12-13,15,23,28,35-36H,6,9-11,14H2,1-2H3,(H,34,37)/t15?,23-,28?,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-3-hydroxy-N,2-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-3-hydroxy-N,2-dimethyl-2,3-dihydro-1H-indene-5-carboxamide has a molecular weight of 539.02 g/mol, XLogP of 5.45, 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-N,2-dimethyl-2,3-dihydro-1H-indene-5-carboxamide is sourced from PubChem (CID 170188714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).