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

C30H29ClF2N2O4S — CID 170188730

IUPAC6-[(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
SMILESCNC(=O)c1cc2c(c(F)c1-c1c(Cl)c(F)cc3c1C[C@](c1ccccc1)([C@@H]1CCCN1)O3)CCC2S(C)(=O)=O
InChIInChI=1S/C30H29ClF2N2O4S/c1-34-29(36)19-13-18-17(10-11-23(18)40(2,37)38)28(33)26(19)25-20-15-30(24-9-6-12-35-24,16-7-4-3-5-8-16)39-22(20)14-21(32)27(25)31/h3-5,7-8,13-14,23-24,35H,6,9-12,15H2,1-2H3,(H,34,36)/t23?,24-,30-/m0/s1
InChIKeyNLYJPMFCTWTPIZ-ULJPADSLSA-N
MW587.09 g/mol
LogP5.26
Rot. Bonds5

About 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

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 (PubChem CID 170188730) has the molecular formula C30H29ClF2N2O4S and a molecular weight of 587.09 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-N-methyl-3-methylsulfonyl-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-N-methyl-3-methylsulfonyl-2,3-dihydro-1H-indene-5-carboxamide
PubChem CID170188730
Molecular FormulaC30H29ClF2N2O4S
Molecular Weight587.09 g/mol
Exact Mass586.15
IUPAC Name6-[(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
SMILESCNC(=O)c1cc2c(c(F)c1-c1c(Cl)c(F)cc3c1C[C@](c1ccccc1)([C@@H]1CCCN1)O3)CCC2S(C)(=O)=O
InChIInChI=1S/C30H29ClF2N2O4S/c1-34-29(36)19-13-18-17(10-11-23(18)40(2,37)38)28(33)26(19)25-20-15-30(24-9-6-12-35-24,16-7-4-3-5-8-16)39-22(20)14-21(32)27(25)31/h3-5,7-8,13-14,23-24,35H,6,9-12,15H2,1-2H3,(H,34,36)/t23?,24-,30-/m0/s1
InChIKeyNLYJPMFCTWTPIZ-ULJPADSLSA-N
XLogP5.26
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.09
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-N-methyl-3-methylsulfonyl-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-N-methyl-3-methylsulfonyl-2,3-dihydro-1H-indene-5-carboxamide (CID 170188730) is 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.
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-N-methyl-3-methylsulfonyl-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-N-methyl-3-methylsulfonyl-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)CCC2S(C)(=O)=O.
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-N-methyl-3-methylsulfonyl-2,3-dihydro-1H-indene-5-carboxamide?
The InChIKey is NLYJPMFCTWTPIZ-ULJPADSLSA-N. The full InChI is InChI=1S/C30H29ClF2N2O4S/c1-34-29(36)19-13-18-17(10-11-23(18)40(2,37)38)28(33)26(19)25-20-15-30(24-9-6-12-35-24,16-7-4-3-5-8-16)39-22(20)14-21(32)27(25)31/h3-5,7-8,13-14,23-24,35H,6,9-12,15H2,1-2H3,(H,34,36)/t23?,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-N-methyl-3-methylsulfonyl-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-N-methyl-3-methylsulfonyl-2,3-dihydro-1H-indene-5-carboxamide has a molecular weight of 587.09 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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-N-methyl-3-methylsulfonyl-2,3-dihydro-1H-indene-5-carboxamide is sourced from PubChem (CID 170188730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).