8-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one

C21H21F3N6O — CID 44608883

IUPAC8-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCc1nn(C)cc1Nc1cc(Nc2cccc3c2C(=O)N(C)CC3)c(C(F)(F)F)cn1
InChIInChI=1S/C21H21F3N6O/c1-12-17(11-30(3)28-12)27-18-9-16(14(10-25-18)21(22,23)24)26-15-6-4-5-13-7-8-29(2)20(31)19(13)15/h4-6,9-11H,7-8H2,1-3H3,(H2,25,26,27)
InChIKeyJHOLLGBAJKBBPN-UHFFFAOYSA-N
MW430.43 g/mol
LogP4.26
Rot. Bonds4

About 8-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one

8-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one (PubChem CID 44608883) has the molecular formula C21H21F3N6O and a molecular weight of 430.43 g/mol. Its IUPAC name is 8-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one
PubChem CID44608883
Molecular FormulaC21H21F3N6O
Molecular Weight430.43 g/mol
Exact Mass430.17
IUPAC Name8-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCc1nn(C)cc1Nc1cc(Nc2cccc3c2C(=O)N(C)CC3)c(C(F)(F)F)cn1
InChIInChI=1S/C21H21F3N6O/c1-12-17(11-30(3)28-12)27-18-9-16(14(10-25-18)21(22,23)24)26-15-6-4-5-13-7-8-29(2)20(31)19(13)15/h4-6,9-11H,7-8H2,1-3H3,(H2,25,26,27)
InChIKeyJHOLLGBAJKBBPN-UHFFFAOYSA-N
XLogP4.26
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 8-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one (CID 44608883) is 8-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 8-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one is Cc1nn(C)cc1Nc1cc(Nc2cccc3c2C(=O)N(C)CC3)c(C(F)(F)F)cn1.
What is the InChIKey of 8-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is JHOLLGBAJKBBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O/c1-12-17(11-30(3)28-12)27-18-9-16(14(10-25-18)21(22,23)24)26-15-6-4-5-13-7-8-29(2)20(31)19(13)15/h4-6,9-11H,7-8H2,1-3H3,(H2,25,26,27).
What are the key properties of 8-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one?
8-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 430.43 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 44608883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).