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

C29H27ClF2N2O3 — CID 170188739

IUPAC6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-1-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)C(O)CC2
InChIInChI=1S/C29H27ClF2N2O3/c1-33-28(36)17-12-15-9-10-20(35)23(15)27(32)25(17)24-18-14-29(22-8-5-11-34-22,16-6-3-2-4-7-16)37-21(18)13-19(31)26(24)30/h2-4,6-7,12-13,20,22,34-35H,5,8-11,14H2,1H3,(H,33,36)/t20?,22-,29-/m0/s1
InChIKeyXMBBMJVWRACXIP-GMLCIZHSSA-N
MW525.00 g/mol
LogP5.21
Rot. Bonds4

About 6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-1-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]-7-fluoro-1-hydroxy-N-methyl-2,3-dihydro-1H-indene-5-carboxamide (PubChem CID 170188739) has the molecular formula C29H27ClF2N2O3 and a molecular weight of 525.00 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-1-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]-7-fluoro-1-hydroxy-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
PubChem CID170188739
Molecular FormulaC29H27ClF2N2O3
Molecular Weight525.00 g/mol
Exact Mass524.17
IUPAC Name6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-1-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)C(O)CC2
InChIInChI=1S/C29H27ClF2N2O3/c1-33-28(36)17-12-15-9-10-20(35)23(15)27(32)25(17)24-18-14-29(22-8-5-11-34-22,16-6-3-2-4-7-16)37-21(18)13-19(31)26(24)30/h2-4,6-7,12-13,20,22,34-35H,5,8-11,14H2,1H3,(H,33,36)/t20?,22-,29-/m0/s1
InChIKeyXMBBMJVWRACXIP-GMLCIZHSSA-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 6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-1-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]-7-fluoro-1-hydroxy-N-methyl-2,3-dihydro-1H-indene-5-carboxamide (CID 170188739) is 6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-1-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]-7-fluoro-1-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]-7-fluoro-1-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)C(O)CC2.
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-1-hydroxy-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?
The InChIKey is XMBBMJVWRACXIP-GMLCIZHSSA-N. The full InChI is InChI=1S/C29H27ClF2N2O3/c1-33-28(36)17-12-15-9-10-20(35)23(15)27(32)25(17)24-18-14-29(22-8-5-11-34-22,16-6-3-2-4-7-16)37-21(18)13-19(31)26(24)30/h2-4,6-7,12-13,20,22,34-35H,5,8-11,14H2,1H3,(H,33,36)/t20?,22-,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]-7-fluoro-1-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]-7-fluoro-1-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 6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-N-methyl-2,3-dihydro-1H-indene-5-carboxamide is sourced from PubChem (CID 170188739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).