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

C29H27ClF2N2O3 — CID 170188722

IUPAC(3S)-6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-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[C@@H]2O
InChIInChI=1S/C29H27ClF2N2O3/c1-33-28(36)18-12-17-16(9-10-21(17)35)27(32)25(18)24-19-14-29(23-8-5-11-34-23,15-6-3-2-4-7-15)37-22(19)13-20(31)26(24)30/h2-4,6-7,12-13,21,23,34-35H,5,8-11,14H2,1H3,(H,33,36)/t21-,23-,29-/m0/s1
InChIKeyITPDKENFNWPHCQ-PLIGCNLOSA-N
MW525.00 g/mol
LogP5.21
Rot. Bonds4

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

(3S)-6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-3-hydroxy-N-methyl-2,3-dihydro-1H-indene-5-carboxamide (PubChem CID 170188722) has the molecular formula C29H27ClF2N2O3 and a molecular weight of 525.00 g/mol. Its IUPAC name is (3S)-6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-3-hydroxy-N-methyl-2,3-dihydro-1H-indene-5-carboxamide.

Molecular Properties

Compound Name(3S)-6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-3-hydroxy-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
PubChem CID170188722
Molecular FormulaC29H27ClF2N2O3
Molecular Weight525.00 g/mol
Exact Mass524.17
IUPAC Name(3S)-6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-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[C@@H]2O
InChIInChI=1S/C29H27ClF2N2O3/c1-33-28(36)18-12-17-16(9-10-21(17)35)27(32)25(18)24-19-14-29(23-8-5-11-34-23,15-6-3-2-4-7-15)37-22(19)13-20(31)26(24)30/h2-4,6-7,12-13,21,23,34-35H,5,8-11,14H2,1H3,(H,33,36)/t21-,23-,29-/m0/s1
InChIKeyITPDKENFNWPHCQ-PLIGCNLOSA-N
XLogP5.21
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.00
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-3-hydroxy-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?
The IUPAC name of (3S)-6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-3-hydroxy-N-methyl-2,3-dihydro-1H-indene-5-carboxamide (CID 170188722) is (3S)-6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-3-hydroxy-N-methyl-2,3-dihydro-1H-indene-5-carboxamide.
What is the SMILES notation for (3S)-6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-3-hydroxy-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?
The canonical SMILES for (3S)-6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-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[C@@H]2O.
What is the InChIKey of (3S)-6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-3-hydroxy-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?
The InChIKey is ITPDKENFNWPHCQ-PLIGCNLOSA-N. The full InChI is InChI=1S/C29H27ClF2N2O3/c1-33-28(36)18-12-17-16(9-10-21(17)35)27(32)25(18)24-19-14-29(23-8-5-11-34-23,15-6-3-2-4-7-15)37-22(19)13-20(31)26(24)30/h2-4,6-7,12-13,21,23,34-35H,5,8-11,14H2,1H3,(H,33,36)/t21-,23-,29-/m0/s1.
What are the key properties of (3S)-6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-3-hydroxy-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?
(3S)-6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-3-hydroxy-N-methyl-2,3-dihydro-1H-indene-5-carboxamide has a molecular weight of 525.00 g/mol, XLogP of 5.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-3-hydroxy-N-methyl-2,3-dihydro-1H-indene-5-carboxamide is sourced from PubChem (CID 170188722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).