1-[(2R)-2-methyl-4-[2-[2-(methylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone

C28H30F3N9O — CID 146011560

IUPAC1-[(2R)-2-methyl-4-[2-[2-(methylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone
SMILESCNc1ncc(N2CCc3c(C(F)(F)F)ccc(N4CCN(C(=O)Cn5ncc6cccnc65)[C@H](C)C4)c3C2)cn1
InChIInChI=1S/C28H30F3N9O/c1-18-15-38(10-11-39(18)25(41)17-40-26-19(12-36-40)4-3-8-33-26)24-6-5-23(28(29,30)31)21-7-9-37(16-22(21)24)20-13-34-27(32-2)35-14-20/h3-6,8,12-14,18H,7,9-11,15-17H2,1-2H3,(H,32,34,35)/t18-/m1/s1
InChIKeyPNULKKABCIDVEK-GOSISDBHSA-N
MW565.60 g/mol
LogP3.58
Rot. Bonds5

About 1-[(2R)-2-methyl-4-[2-[2-(methylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone

1-[(2R)-2-methyl-4-[2-[2-(methylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone (PubChem CID 146011560) has the molecular formula C28H30F3N9O and a molecular weight of 565.60 g/mol. Its IUPAC name is 1-[(2R)-2-methyl-4-[2-[2-(methylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone.

Molecular Properties

Compound Name1-[(2R)-2-methyl-4-[2-[2-(methylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone
PubChem CID146011560
Molecular FormulaC28H30F3N9O
Molecular Weight565.60 g/mol
Exact Mass565.25
IUPAC Name1-[(2R)-2-methyl-4-[2-[2-(methylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone
SMILESCNc1ncc(N2CCc3c(C(F)(F)F)ccc(N4CCN(C(=O)Cn5ncc6cccnc65)[C@H](C)C4)c3C2)cn1
InChIInChI=1S/C28H30F3N9O/c1-18-15-38(10-11-39(18)25(41)17-40-26-19(12-36-40)4-3-8-33-26)24-6-5-23(28(29,30)31)21-7-9-37(16-22(21)24)20-13-34-27(32-2)35-14-20/h3-6,8,12-14,18H,7,9-11,15-17H2,1-2H3,(H,32,34,35)/t18-/m1/s1
InChIKeyPNULKKABCIDVEK-GOSISDBHSA-N
XLogP3.58
TPSA95.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.60
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-methyl-4-[2-[2-(methylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone?
The IUPAC name of 1-[(2R)-2-methyl-4-[2-[2-(methylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone (CID 146011560) is 1-[(2R)-2-methyl-4-[2-[2-(methylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone.
What is the SMILES notation for 1-[(2R)-2-methyl-4-[2-[2-(methylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone?
The canonical SMILES for 1-[(2R)-2-methyl-4-[2-[2-(methylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone is CNc1ncc(N2CCc3c(C(F)(F)F)ccc(N4CCN(C(=O)Cn5ncc6cccnc65)[C@H](C)C4)c3C2)cn1.
What is the InChIKey of 1-[(2R)-2-methyl-4-[2-[2-(methylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone?
The InChIKey is PNULKKABCIDVEK-GOSISDBHSA-N. The full InChI is InChI=1S/C28H30F3N9O/c1-18-15-38(10-11-39(18)25(41)17-40-26-19(12-36-40)4-3-8-33-26)24-6-5-23(28(29,30)31)21-7-9-37(16-22(21)24)20-13-34-27(32-2)35-14-20/h3-6,8,12-14,18H,7,9-11,15-17H2,1-2H3,(H,32,34,35)/t18-/m1/s1.
What are the key properties of 1-[(2R)-2-methyl-4-[2-[2-(methylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone?
1-[(2R)-2-methyl-4-[2-[2-(methylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone has a molecular weight of 565.60 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-methyl-4-[2-[2-(methylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone is sourced from PubChem (CID 146011560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).