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

C29H21ClFN7O2 — CID 166822091

IUPAC3-(2-chloro-5-fluorophenyl)-4-[[1-(2-hydroxyethyl)indazol-3-yl]amino]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one
SMILESO=C1NC(c2cc(F)ccc2Cl)c2c(Nc3nn(CCO)c4ccccc34)cc(-c3ccc4ncnn4c3)cc21
InChIInChI=1S/C29H21ClFN7O2/c30-22-7-6-18(31)13-20(22)27-26-21(29(40)35-27)11-17(16-5-8-25-32-15-33-38(25)14-16)12-23(26)34-28-19-3-1-2-4-24(19)37(36-28)9-10-39/h1-8,11-15,27,39H,9-10H2,(H,34,36)(H,35,40)
InChIKeyBNEPBTJAWVLYIG-UHFFFAOYSA-N
MW553.99 g/mol
LogP5.11
Rot. Bonds6

About 3-(2-chloro-5-fluorophenyl)-4-[[1-(2-hydroxyethyl)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-[[1-(2-hydroxyethyl)indazol-3-yl]amino]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one (PubChem CID 166822091) has the molecular formula C29H21ClFN7O2 and a molecular weight of 553.99 g/mol. Its IUPAC name is 3-(2-chloro-5-fluorophenyl)-4-[[1-(2-hydroxyethyl)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-[[1-(2-hydroxyethyl)indazol-3-yl]amino]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one
PubChem CID166822091
Molecular FormulaC29H21ClFN7O2
Molecular Weight553.99 g/mol
Exact Mass553.14
IUPAC Name3-(2-chloro-5-fluorophenyl)-4-[[1-(2-hydroxyethyl)indazol-3-yl]amino]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one
SMILESO=C1NC(c2cc(F)ccc2Cl)c2c(Nc3nn(CCO)c4ccccc34)cc(-c3ccc4ncnn4c3)cc21
InChIInChI=1S/C29H21ClFN7O2/c30-22-7-6-18(31)13-20(22)27-26-21(29(40)35-27)11-17(16-5-8-25-32-15-33-38(25)14-16)12-23(26)34-28-19-3-1-2-4-24(19)37(36-28)9-10-39/h1-8,11-15,27,39H,9-10H2,(H,34,36)(H,35,40)
InChIKeyBNEPBTJAWVLYIG-UHFFFAOYSA-N
XLogP5.11
TPSA109.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.99
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-(2-chloro-5-fluorophenyl)-4-[[1-(2-hydroxyethyl)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

N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]benzamide
CID 166822788
(3R,4S)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-3,4-dihydroxypyrrolidine-1-carboxamide
CID 176619217
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-1,3-benzothiazole-2-carboxamide
CID 166822799
3-(2-chloro-5-fluorophenyl)-4-phenylmethoxy-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one
CID 176619668
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]oxolane-2-carboxamide
CID 166822816
(3S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]piperidine-3-carboxamide
CID 176619920
(3S)-3-(2-chloro-5-fluorophenyl)-4-[(1R)-1-hydroxyethyl]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one
CID 176618951
trans-(1S,3S)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 176620001
3-(2-chloro-5-fluorophenyl)-4-[(2-oxopiperidin-1-yl)methyl]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one
CID 176619981
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[5,1-f][1,2,4]triazin-6-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619574
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-[(3R)-3-(2-chloro-5-fluorophenyl)-6-imidazo[1,2-b]pyridazin-6-yl-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821763

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-fluorophenyl)-4-[[1-(2-hydroxyethyl)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-[[1-(2-hydroxyethyl)indazol-3-yl]amino]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one (CID 166822091) is 3-(2-chloro-5-fluorophenyl)-4-[[1-(2-hydroxyethyl)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-[[1-(2-hydroxyethyl)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-[[1-(2-hydroxyethyl)indazol-3-yl]amino]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one is O=C1NC(c2cc(F)ccc2Cl)c2c(Nc3nn(CCO)c4ccccc34)cc(-c3ccc4ncnn4c3)cc21.
What is the InChIKey of 3-(2-chloro-5-fluorophenyl)-4-[[1-(2-hydroxyethyl)indazol-3-yl]amino]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one?
The InChIKey is BNEPBTJAWVLYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClFN7O2/c30-22-7-6-18(31)13-20(22)27-26-21(29(40)35-27)11-17(16-5-8-25-32-15-33-38(25)14-16)12-23(26)34-28-19-3-1-2-4-24(19)37(36-28)9-10-39/h1-8,11-15,27,39H,9-10H2,(H,34,36)(H,35,40).
What are the key properties of 3-(2-chloro-5-fluorophenyl)-4-[[1-(2-hydroxyethyl)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-[[1-(2-hydroxyethyl)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 553.99 g/mol, XLogP of 5.11, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-fluorophenyl)-4-[[1-(2-hydroxyethyl)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 166822091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).