2-[8-[(3-methyl-2H-indazol-5-yl)amino]-1-oxoisoquinolin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide

C21H18F3N5O2 — CID 167472963

IUPAC2-[8-[(3-methyl-2H-indazol-5-yl)amino]-1-oxoisoquinolin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1[nH]nc2ccc(Nc3cccc4ccn(CC(=O)NCC(F)(F)F)c(=O)c34)cc12
InChIInChI=1S/C21H18F3N5O2/c1-12-15-9-14(5-6-16(15)28-27-12)26-17-4-2-3-13-7-8-29(20(31)19(13)17)10-18(30)25-11-21(22,23)24/h2-9,26H,10-11H2,1H3,(H,25,30)(H,27,28)
InChIKeyCVWOPISMJCBMEF-UHFFFAOYSA-N
MW429.40 g/mol
LogP3.61
Rot. Bonds5

About 2-[8-[(3-methyl-2H-indazol-5-yl)amino]-1-oxoisoquinolin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[8-[(3-methyl-2H-indazol-5-yl)amino]-1-oxoisoquinolin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 167472963) has the molecular formula C21H18F3N5O2 and a molecular weight of 429.40 g/mol. Its IUPAC name is 2-[8-[(3-methyl-2H-indazol-5-yl)amino]-1-oxoisoquinolin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[8-[(3-methyl-2H-indazol-5-yl)amino]-1-oxoisoquinolin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID167472963
Molecular FormulaC21H18F3N5O2
Molecular Weight429.40 g/mol
Exact Mass429.14
IUPAC Name2-[8-[(3-methyl-2H-indazol-5-yl)amino]-1-oxoisoquinolin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1[nH]nc2ccc(Nc3cccc4ccn(CC(=O)NCC(F)(F)F)c(=O)c34)cc12
InChIInChI=1S/C21H18F3N5O2/c1-12-15-9-14(5-6-16(15)28-27-12)26-17-4-2-3-13-7-8-29(20(31)19(13)17)10-18(30)25-11-21(22,23)24/h2-9,26H,10-11H2,1H3,(H,25,30)(H,27,28)
InChIKeyCVWOPISMJCBMEF-UHFFFAOYSA-N
XLogP3.61
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetic acid
CID 167472846
fluoromethane;8-[(1-methylindazol-5-yl)amino]-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoquinolin-1-one
CID 167472844
N-[3-(2-aminopropan-2-yl)phenyl]-2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetamide
CID 167472881
2-(5-methylindol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 116623041
ethane;2-[8-[(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]-1-oxoisoquinolin-2-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide
CID 167473063
2-[7-(aminomethyl)indol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 102913543
2-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]-8-[(1-methylindazol-5-yl)amino]isoquinolin-1-one
CID 167472985
2-[8-[[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]amino]-1-oxoisoquinolin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
CID 167472852
ethane;methyl 5-[[2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetyl]amino]pyridine-3-carboxylate
CID 167472944
8-[(7-fluoro-1-methylindazol-5-yl)amino]-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoquinolin-1-one
CID 167472995
2-[8-[(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]-1-oxoisoquinolin-2-yl]-N-(1,2-oxazol-4-yl)acetamide
CID 167472955
N-[2-[[2-[(3-methyl-2H-indazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 175544747

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(3-methyl-2H-indazol-5-yl)amino]-1-oxoisoquinolin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[8-[(3-methyl-2H-indazol-5-yl)amino]-1-oxoisoquinolin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 167472963) is 2-[8-[(3-methyl-2H-indazol-5-yl)amino]-1-oxoisoquinolin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[8-[(3-methyl-2H-indazol-5-yl)amino]-1-oxoisoquinolin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[8-[(3-methyl-2H-indazol-5-yl)amino]-1-oxoisoquinolin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide is Cc1[nH]nc2ccc(Nc3cccc4ccn(CC(=O)NCC(F)(F)F)c(=O)c34)cc12.
What is the InChIKey of 2-[8-[(3-methyl-2H-indazol-5-yl)amino]-1-oxoisoquinolin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is CVWOPISMJCBMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2/c1-12-15-9-14(5-6-16(15)28-27-12)26-17-4-2-3-13-7-8-29(20(31)19(13)17)10-18(30)25-11-21(22,23)24/h2-9,26H,10-11H2,1H3,(H,25,30)(H,27,28).
What are the key properties of 2-[8-[(3-methyl-2H-indazol-5-yl)amino]-1-oxoisoquinolin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[8-[(3-methyl-2H-indazol-5-yl)amino]-1-oxoisoquinolin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 429.40 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(3-methyl-2H-indazol-5-yl)amino]-1-oxoisoquinolin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 167472963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).