N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(3-cyano-8-fluoroimidazo[1,2-a]pyridin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C30H14ClF6N5O2 — CID 176619185

IUPACN-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(3-cyano-8-fluoroimidazo[1,2-a]pyridin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESN#Cc1cnc2c(F)cc(-c3cc(NC(=O)c4cc(F)cc(C(F)(F)F)c4)c4c(c3)C(=O)N[C@@H]4c3cc(F)ccc3Cl)cn12
InChIInChI=1S/C30H14ClF6N5O2/c31-22-2-1-17(32)9-20(22)26-25-21(29(44)41-26)5-13(15-6-23(34)27-39-11-19(10-38)42(27)12-15)7-24(25)40-28(43)14-3-16(30(35,36)37)8-18(33)4-14/h1-9,11-12,26H,(H,40,43)(H,41,44)/t26-/m1/s1
InChIKeyYNXWVXZDLDDWRY-AREMUKBSSA-N
MW625.92 g/mol
LogP7.05
Rot. Bonds4

About N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(3-cyano-8-fluoroimidazo[1,2-a]pyridin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(3-cyano-8-fluoroimidazo[1,2-a]pyridin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176619185) has the molecular formula C30H14ClF6N5O2 and a molecular weight of 625.92 g/mol. Its IUPAC name is N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(3-cyano-8-fluoroimidazo[1,2-a]pyridin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(3-cyano-8-fluoroimidazo[1,2-a]pyridin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID176619185
Molecular FormulaC30H14ClF6N5O2
Molecular Weight625.92 g/mol
Exact Mass625.07
IUPAC NameN-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(3-cyano-8-fluoroimidazo[1,2-a]pyridin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESN#Cc1cnc2c(F)cc(-c3cc(NC(=O)c4cc(F)cc(C(F)(F)F)c4)c4c(c3)C(=O)N[C@@H]4c3cc(F)ccc3Cl)cn12
InChIInChI=1S/C30H14ClF6N5O2/c31-22-2-1-17(32)9-20(22)26-25-21(29(44)41-26)5-13(15-6-23(34)27-39-11-19(10-38)42(27)12-15)7-24(25)40-28(43)14-3-16(30(35,36)37)8-18(33)4-14/h1-9,11-12,26H,(H,40,43)(H,41,44)/t26-/m1/s1
InChIKeyYNXWVXZDLDDWRY-AREMUKBSSA-N
XLogP7.05
TPSA99.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.92
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-6-(2-aminopyrimidin-5-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821663
N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[1-(difluoromethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822080
N-[3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176620070
N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822093
N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[5-cyano-1-(difluoromethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822825
4-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]-N-methylpyrazole-1-carboxamide
CID 166821830
N-[3-(2-chloro-5-fluorophenyl)-6-(1,2-oxazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619684
N-[(3S)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyridin-3-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619084
N-[3-(2-chloro-5-fluorophenyl)-6-(8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176620159
N-[6-[1-(azetidin-3-yl)pyrazol-4-yl]-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821610
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(6-oxo-1-propan-2-yl-3-pyridinyl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176620082
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrazolo[1,5-a]pyrimidin-3-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619123

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(3-cyano-8-fluoroimidazo[1,2-a]pyridin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(3-cyano-8-fluoroimidazo[1,2-a]pyridin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176619185) is N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(3-cyano-8-fluoroimidazo[1,2-a]pyridin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(3-cyano-8-fluoroimidazo[1,2-a]pyridin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(3-cyano-8-fluoroimidazo[1,2-a]pyridin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is N#Cc1cnc2c(F)cc(-c3cc(NC(=O)c4cc(F)cc(C(F)(F)F)c4)c4c(c3)C(=O)N[C@@H]4c3cc(F)ccc3Cl)cn12.
What is the InChIKey of N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(3-cyano-8-fluoroimidazo[1,2-a]pyridin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is YNXWVXZDLDDWRY-AREMUKBSSA-N. The full InChI is InChI=1S/C30H14ClF6N5O2/c31-22-2-1-17(32)9-20(22)26-25-21(29(44)41-26)5-13(15-6-23(34)27-39-11-19(10-38)42(27)12-15)7-24(25)40-28(43)14-3-16(30(35,36)37)8-18(33)4-14/h1-9,11-12,26H,(H,40,43)(H,41,44)/t26-/m1/s1.
What are the key properties of N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(3-cyano-8-fluoroimidazo[1,2-a]pyridin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(3-cyano-8-fluoroimidazo[1,2-a]pyridin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 625.92 g/mol, XLogP of 7.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(3-cyano-8-fluoroimidazo[1,2-a]pyridin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176619185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).