3-(2-chloro-5-fluorophenyl)-4-[[5-fluoro-1-methyl-7-(trifluoromethyl)indazol-3-yl]amino]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one

C29H17ClF5N7O — CID 176619452

IUPAC3-(2-chloro-5-fluorophenyl)-4-[[5-fluoro-1-methyl-7-(trifluoromethyl)indazol-3-yl]amino]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one
SMILESCn1nc(Nc2cc(-c3ccc4ncnn4c3)cc3c2C(c2cc(F)ccc2Cl)NC3=O)c2cc(F)cc(C(F)(F)F)c21
InChIInChI=1S/C29H17ClF5N7O/c1-41-26-19(9-16(32)10-20(26)29(33,34)35)27(40-41)38-22-7-14(13-2-5-23-36-12-37-42(23)11-13)6-18-24(22)25(39-28(18)43)17-8-15(31)3-4-21(17)30/h2-12,25H,1H3,(H,38,40)(H,39,43)
InChIKeyZONYJMOAXQKSPN-UHFFFAOYSA-N
MW609.95 g/mol
LogP6.81
Rot. Bonds4

About 3-(2-chloro-5-fluorophenyl)-4-[[5-fluoro-1-methyl-7-(trifluoromethyl)indazol-3-yl]amino]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one

3-(2-chloro-5-fluorophenyl)-4-[[5-fluoro-1-methyl-7-(trifluoromethyl)indazol-3-yl]amino]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one (PubChem CID 176619452) has the molecular formula C29H17ClF5N7O and a molecular weight of 609.95 g/mol. Its IUPAC name is 3-(2-chloro-5-fluorophenyl)-4-[[5-fluoro-1-methyl-7-(trifluoromethyl)indazol-3-yl]amino]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name3-(2-chloro-5-fluorophenyl)-4-[[5-fluoro-1-methyl-7-(trifluoromethyl)indazol-3-yl]amino]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one
PubChem CID176619452
Molecular FormulaC29H17ClF5N7O
Molecular Weight609.95 g/mol
Exact Mass609.11
IUPAC Name3-(2-chloro-5-fluorophenyl)-4-[[5-fluoro-1-methyl-7-(trifluoromethyl)indazol-3-yl]amino]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one
SMILESCn1nc(Nc2cc(-c3ccc4ncnn4c3)cc3c2C(c2cc(F)ccc2Cl)NC3=O)c2cc(F)cc(C(F)(F)F)c21
InChIInChI=1S/C29H17ClF5N7O/c1-41-26-19(9-16(32)10-20(26)29(33,34)35)27(40-41)38-22-7-14(13-2-5-23-36-12-37-42(23)11-13)6-18-24(22)25(39-28(18)43)17-8-15(31)3-4-21(17)30/h2-12,25H,1H3,(H,38,40)(H,39,43)
InChIKeyZONYJMOAXQKSPN-UHFFFAOYSA-N
XLogP6.81
TPSA89.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.95
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(2-chloro-5-fluorophenyl)-4-[[5-fluoro-1-methyl-7-(trifluoromethyl)indazol-3-yl]amino]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one with MolForge

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Related Compounds

B-Raf IN 1
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Rly-2608
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5-[2-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-3H-isoindol-1-one
CID 154700581
1-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]isoquinoline-6-carboxamide
CID 11562699
3-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
CID 25054453
19-Methyl-3-propan-2-yl-7-(pyrimidin-2-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
CID 46836783
N-(3-(3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)-4-chlorophenyl)-3-(trifluoromethyl)benzamide
CID 46879458
N-(3-(3-(2-(2-(dimethylamino)ethyl)phenyl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880020
N-(3-(3-(4-(2-(dimethylamino)ethyl)phenyl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880077
N-(3-(3-(2-((dimethylamino)methyl)phenyl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880078
N-(3-(3-(4-(pyrrolidin-1-ylmethyl)phenyl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880105
N-(3-(3-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880226

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-fluorophenyl)-4-[[5-fluoro-1-methyl-7-(trifluoromethyl)indazol-3-yl]amino]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one?
The IUPAC name of 3-(2-chloro-5-fluorophenyl)-4-[[5-fluoro-1-methyl-7-(trifluoromethyl)indazol-3-yl]amino]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one (CID 176619452) is 3-(2-chloro-5-fluorophenyl)-4-[[5-fluoro-1-methyl-7-(trifluoromethyl)indazol-3-yl]amino]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 3-(2-chloro-5-fluorophenyl)-4-[[5-fluoro-1-methyl-7-(trifluoromethyl)indazol-3-yl]amino]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for 3-(2-chloro-5-fluorophenyl)-4-[[5-fluoro-1-methyl-7-(trifluoromethyl)indazol-3-yl]amino]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one is Cn1nc(Nc2cc(-c3ccc4ncnn4c3)cc3c2C(c2cc(F)ccc2Cl)NC3=O)c2cc(F)cc(C(F)(F)F)c21.
What is the InChIKey of 3-(2-chloro-5-fluorophenyl)-4-[[5-fluoro-1-methyl-7-(trifluoromethyl)indazol-3-yl]amino]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one?
The InChIKey is ZONYJMOAXQKSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17ClF5N7O/c1-41-26-19(9-16(32)10-20(26)29(33,34)35)27(40-41)38-22-7-14(13-2-5-23-36-12-37-42(23)11-13)6-18-24(22)25(39-28(18)43)17-8-15(31)3-4-21(17)30/h2-12,25H,1H3,(H,38,40)(H,39,43).
What are the key properties of 3-(2-chloro-5-fluorophenyl)-4-[[5-fluoro-1-methyl-7-(trifluoromethyl)indazol-3-yl]amino]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one?
3-(2-chloro-5-fluorophenyl)-4-[[5-fluoro-1-methyl-7-(trifluoromethyl)indazol-3-yl]amino]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one has a molecular weight of 609.95 g/mol, XLogP of 6.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-fluorophenyl)-4-[[5-fluoro-1-methyl-7-(trifluoromethyl)indazol-3-yl]amino]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 176619452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).