2-[(3S)-2-(azetidin-2-yl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-N-methyl-4-propoxybenzamide

C29H29ClF2N2O3 — CID 156856139

IUPAC2-[(3S)-2-(azetidin-2-yl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-N-methyl-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC)c(-c2c(Cl)c(F)cc3c2[C@H](C)C(c2ccccc2)(C2CCN2)O3)c1F
InChIInChI=1S/C29H29ClF2N2O3/c1-4-14-36-20-11-10-18(28(35)33-3)24(27(20)32)25-23-16(2)29(22-12-13-34-22,17-8-6-5-7-9-17)37-21(23)15-19(31)26(25)30/h5-11,15-16,22,34H,4,12-14H2,1-3H3,(H,33,35)/t16-,22?,29?/m0/s1
InChIKeyIUKLGWPKXGICHB-KLHHFYKNSA-N
MW527.01 g/mol
LogP6.19
Rot. Bonds7

About 2-[(3S)-2-(azetidin-2-yl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-N-methyl-4-propoxybenzamide

2-[(3S)-2-(azetidin-2-yl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-N-methyl-4-propoxybenzamide (PubChem CID 156856139) has the molecular formula C29H29ClF2N2O3 and a molecular weight of 527.01 g/mol. Its IUPAC name is 2-[(3S)-2-(azetidin-2-yl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-N-methyl-4-propoxybenzamide.

Molecular Properties

Compound Name2-[(3S)-2-(azetidin-2-yl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-N-methyl-4-propoxybenzamide
PubChem CID156856139
Molecular FormulaC29H29ClF2N2O3
Molecular Weight527.01 g/mol
Exact Mass526.18
IUPAC Name2-[(3S)-2-(azetidin-2-yl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-N-methyl-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC)c(-c2c(Cl)c(F)cc3c2[C@H](C)C(c2ccccc2)(C2CCN2)O3)c1F
InChIInChI=1S/C29H29ClF2N2O3/c1-4-14-36-20-11-10-18(28(35)33-3)24(27(20)32)25-23-16(2)29(22-12-13-34-22,17-8-6-5-7-9-17)37-21(23)15-19(31)26(25)30/h5-11,15-16,22,34H,4,12-14H2,1-3H3,(H,33,35)/t16-,22?,29?/m0/s1
InChIKeyIUKLGWPKXGICHB-KLHHFYKNSA-N
XLogP6.19
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.01
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(2S,3S)-5-chloro-6-fluoro-3-hydroxy-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-N,2-dimethyl-2,3-dihydro-1H-indene-5-carboxamide
CID 170188835
tert-butyl N-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate
CID 158181296
2-[2-[(benzylamino)methyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]benzamide
CID 156855782
2-[5-chloro-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)-N-methylbenzamide
CID 178175676
6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-2-hydroxy-N,3-dimethyl-2,3-dihydro-1H-indene-5-carboxamide
CID 170188752
2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
CID 157340416
(2R)-6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-2-(2-hydroxyethoxy)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
CID 170188787
2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-(oxan-2-yloxy)propoxy]benzoic acid
CID 157402738
methyl 2-(8-chloro-7-fluoro-10a-phenyl-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indol-9-yl)-3-fluoro-4-(2-hydroxyethoxy)benzoate
CID 170033961
2-[(2S,3S)-5-chloro-2-[[[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-6-fluoro-1-methylindazol-7-yl]piperidin-1-yl]acetyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
CID 178175640
tert-butyl N-[2-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]ethyl]carbamate
CID 177361673
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2-(azetidin-2-yl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-N-methyl-4-propoxybenzamide?
The IUPAC name of 2-[(3S)-2-(azetidin-2-yl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-N-methyl-4-propoxybenzamide (CID 156856139) is 2-[(3S)-2-(azetidin-2-yl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-N-methyl-4-propoxybenzamide.
What is the SMILES notation for 2-[(3S)-2-(azetidin-2-yl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-N-methyl-4-propoxybenzamide?
The canonical SMILES for 2-[(3S)-2-(azetidin-2-yl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-N-methyl-4-propoxybenzamide is CCCOc1ccc(C(=O)NC)c(-c2c(Cl)c(F)cc3c2[C@H](C)C(c2ccccc2)(C2CCN2)O3)c1F.
What is the InChIKey of 2-[(3S)-2-(azetidin-2-yl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-N-methyl-4-propoxybenzamide?
The InChIKey is IUKLGWPKXGICHB-KLHHFYKNSA-N. The full InChI is InChI=1S/C29H29ClF2N2O3/c1-4-14-36-20-11-10-18(28(35)33-3)24(27(20)32)25-23-16(2)29(22-12-13-34-22,17-8-6-5-7-9-17)37-21(23)15-19(31)26(25)30/h5-11,15-16,22,34H,4,12-14H2,1-3H3,(H,33,35)/t16-,22?,29?/m0/s1.
What are the key properties of 2-[(3S)-2-(azetidin-2-yl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-N-methyl-4-propoxybenzamide?
2-[(3S)-2-(azetidin-2-yl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-N-methyl-4-propoxybenzamide has a molecular weight of 527.01 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2-(azetidin-2-yl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-N-methyl-4-propoxybenzamide is sourced from PubChem (CID 156856139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).