2-chloro-4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-fluoro-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide

C33H26ClF3N2O2 — CID 147184600

IUPAC2-chloro-4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-fluoro-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cccnc2[C@@H](CC(=O)CC2=CCc3ccc(F)cc32)Cc2cc(F)cc(F)c2)cc1Cl
InChIInChI=1S/C33H26ClF3N2O2/c1-38-33(41)29-9-7-22(16-31(29)34)28-3-2-10-39-32(28)23(11-19-12-25(36)17-26(37)13-19)15-27(40)14-21-5-4-20-6-8-24(35)18-30(20)21/h2-3,5-10,12-13,16-18,23H,4,11,14-15H2,1H3,(H,38,41)/t23-/m1/s1
InChIKeyCAFSNDJOFWSMIF-HSZRJFAPSA-N
MW575.03 g/mol
LogP7.49
Rot. Bonds9

About 2-chloro-4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-fluoro-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide

2-chloro-4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-fluoro-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide (PubChem CID 147184600) has the molecular formula C33H26ClF3N2O2 and a molecular weight of 575.03 g/mol. Its IUPAC name is 2-chloro-4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-fluoro-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-fluoro-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide
PubChem CID147184600
Molecular FormulaC33H26ClF3N2O2
Molecular Weight575.03 g/mol
Exact Mass574.16
IUPAC Name2-chloro-4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-fluoro-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cccnc2[C@@H](CC(=O)CC2=CCc3ccc(F)cc32)Cc2cc(F)cc(F)c2)cc1Cl
InChIInChI=1S/C33H26ClF3N2O2/c1-38-33(41)29-9-7-22(16-31(29)34)28-3-2-10-39-32(28)23(11-19-12-25(36)17-26(37)13-19)15-27(40)14-21-5-4-20-6-8-24(35)18-30(20)21/h2-3,5-10,12-13,16-18,23H,4,11,14-15H2,1H3,(H,38,41)/t23-/m1/s1
InChIKeyCAFSNDJOFWSMIF-HSZRJFAPSA-N
XLogP7.49
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.03
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)-4-(3-pyridin-3-yl-2-pyridinyl)pentan-2-one
CID 152945139
(4R)-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)-4-[3-(1-methylpyrazol-4-yl)-2-pyridinyl]pentan-2-one
CID 152976672
(4R)-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)-4-[3-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]pentan-2-one
CID 148914381
(4R)-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(4-methoxyphenyl)-2-pyridinyl]pentan-2-one
CID 157220268
4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]pyridine-2-carbonitrile
CID 158323800
4-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one
CID 158130879
4-[6-amino-3-(3-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one
CID 149489425
5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-methyl-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;5-methyl-1H-indene;2-(6-methyl-3H-inden-1-yl)acetic acid;methyl 2-(6-methyl-3H-inden-1-yl)acetate;methyl 2-(6-methyl-3H-inden-1-yl)-2-oxoacetate;hydrate
CID 161146848
(4R)-4-[5-(3-acetylphenyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one
CID 158575213
5-[2-[(2R)-5-(3-cyano-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 157399885
2-[1-tert-butylsulfinyl-3-(3,5-difluorophenyl)propan-2-yl]-3-(4-chlorophenyl)pyrazine;1-[3-(4-chlorophenyl)pyrazin-2-yl]-2-(3,5-difluorophenyl)ethanamine;4-[3-(4-chlorophenyl)pyrazin-2-yl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one;2-(6-hydroxy-3H-inden-1-yl)acetic acid;methane;molecular hydrogen
CID 157200011
(1S)-1-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethanamine;(S)-N-[(1R)-1-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide;(4R)-4-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;2-(6-fluoro-3H-inden-1-yl)acetic acid
CID 159735129

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-fluoro-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide?
The IUPAC name of 2-chloro-4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-fluoro-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide (CID 147184600) is 2-chloro-4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-fluoro-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide.
What is the SMILES notation for 2-chloro-4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-fluoro-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide?
The canonical SMILES for 2-chloro-4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-fluoro-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide is CNC(=O)c1ccc(-c2cccnc2[C@@H](CC(=O)CC2=CCc3ccc(F)cc32)Cc2cc(F)cc(F)c2)cc1Cl.
What is the InChIKey of 2-chloro-4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-fluoro-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide?
The InChIKey is CAFSNDJOFWSMIF-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H26ClF3N2O2/c1-38-33(41)29-9-7-22(16-31(29)34)28-3-2-10-39-32(28)23(11-19-12-25(36)17-26(37)13-19)15-27(40)14-21-5-4-20-6-8-24(35)18-30(20)21/h2-3,5-10,12-13,16-18,23H,4,11,14-15H2,1H3,(H,38,41)/t23-/m1/s1.
What are the key properties of 2-chloro-4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-fluoro-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide?
2-chloro-4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-fluoro-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide has a molecular weight of 575.03 g/mol, XLogP of 7.49, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-fluoro-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide is sourced from PubChem (CID 147184600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).