(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

C29H27ClF2N2O3 — CID 170188909

IUPAC(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
SMILESC[C@H]1Cc2cc(C(N)=O)c(-c3c(Cl)c(F)cc4c3C[C@](c3ccccc3)([C@@H]3CCCN3)O4)c(F)c2[C@H]1O
InChIInChI=1S/C29H27ClF2N2O3/c1-14-10-15-11-17(28(33)36)24(26(32)22(15)27(14)35)23-18-13-29(21-8-5-9-34-21,16-6-3-2-4-7-16)37-20(18)12-19(31)25(23)30/h2-4,6-7,11-12,14,21,27,34-35H,5,8-10,13H2,1H3,(H2,33,36)/t14-,21-,27-,29-/m0/s1
InChIKeyRDHQYTSKWQBTSD-HUFXYDBRSA-N
MW525.00 g/mol
LogP5.19
Rot. Bonds4

About (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

(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 (PubChem CID 170188909) has the molecular formula C29H27ClF2N2O3 and a molecular weight of 525.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170188909
Molecular FormulaC29H27ClF2N2O3
Molecular Weight525.00 g/mol
Exact Mass524.17
IUPAC Name(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
SMILESC[C@H]1Cc2cc(C(N)=O)c(-c3c(Cl)c(F)cc4c3C[C@](c3ccccc3)([C@@H]3CCCN3)O4)c(F)c2[C@H]1O
InChIInChI=1S/C29H27ClF2N2O3/c1-14-10-15-11-17(28(33)36)24(26(32)22(15)27(14)35)23-18-13-29(21-8-5-9-34-21,16-6-3-2-4-7-16)37-20(18)12-19(31)25(23)30/h2-4,6-7,11-12,14,21,27,34-35H,5,8-10,13H2,1H3,(H2,33,36)/t14-,21-,27-,29-/m0/s1
InChIKeyRDHQYTSKWQBTSD-HUFXYDBRSA-N
XLogP5.19
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.00
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1Cc2cc(C(N)=O)c(-c3c(Cl)c(F)cc4c3C[C@](c3ccccc3)([C@@H]3CCCN3)O4)c(F)c2[C@H]1O.
What is the InChIKey of (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?
The InChIKey is RDHQYTSKWQBTSD-HUFXYDBRSA-N. The full InChI is InChI=1S/C29H27ClF2N2O3/c1-14-10-15-11-17(28(33)36)24(26(32)22(15)27(14)35)23-18-13-29(21-8-5-9-34-21,16-6-3-2-4-7-16)37-20(18)12-19(31)25(23)30/h2-4,6-7,11-12,14,21,27,34-35H,5,8-10,13H2,1H3,(H2,33,36)/t14-,21-,27-,29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 525.00 g/mol, XLogP of 5.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170188909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).