[4-methyl-1-[3-[4-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine

C22H26F3N7 — CID 142484505

IUPAC[4-methyl-1-[3-[4-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine
SMILESCC1(CN)CCN(c2cnc3c(N4CCC(C(F)(F)F)c5ccccc54)n[nH]c3n2)CC1
InChIInChI=1S/C22H26F3N7/c1-21(13-26)7-10-31(11-8-21)17-12-27-18-19(28-17)29-30-20(18)32-9-6-15(22(23,24)25)14-4-2-3-5-16(14)32/h2-5,12,15H,6-11,13,26H2,1H3,(H,28,29,30)
InChIKeyYSOFKQAZHAUHOC-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.11
Rot. Bonds3

About [4-methyl-1-[3-[4-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine

[4-methyl-1-[3-[4-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine (PubChem CID 142484505) has the molecular formula C22H26F3N7 and a molecular weight of 445.49 g/mol. Its IUPAC name is [4-methyl-1-[3-[4-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine.

Molecular Properties

Compound Name[4-methyl-1-[3-[4-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine
PubChem CID142484505
Molecular FormulaC22H26F3N7
Molecular Weight445.49 g/mol
Exact Mass445.22
IUPAC Name[4-methyl-1-[3-[4-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine
SMILESCC1(CN)CCN(c2cnc3c(N4CCC(C(F)(F)F)c5ccccc54)n[nH]c3n2)CC1
InChIInChI=1S/C22H26F3N7/c1-21(13-26)7-10-31(11-8-21)17-12-27-18-19(28-17)29-30-20(18)32-9-6-15(22(23,24)25)14-4-2-3-5-16(14)32/h2-5,12,15H,6-11,13,26H2,1H3,(H,28,29,30)
InChIKeyYSOFKQAZHAUHOC-UHFFFAOYSA-N
XLogP4.11
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-1-[3-[4-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine?
The IUPAC name of [4-methyl-1-[3-[4-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine (CID 142484505) is [4-methyl-1-[3-[4-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine.
What is the SMILES notation for [4-methyl-1-[3-[4-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine?
The canonical SMILES for [4-methyl-1-[3-[4-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine is CC1(CN)CCN(c2cnc3c(N4CCC(C(F)(F)F)c5ccccc54)n[nH]c3n2)CC1.
What is the InChIKey of [4-methyl-1-[3-[4-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine?
The InChIKey is YSOFKQAZHAUHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N7/c1-21(13-26)7-10-31(11-8-21)17-12-27-18-19(28-17)29-30-20(18)32-9-6-15(22(23,24)25)14-4-2-3-5-16(14)32/h2-5,12,15H,6-11,13,26H2,1H3,(H,28,29,30).
What are the key properties of [4-methyl-1-[3-[4-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine?
[4-methyl-1-[3-[4-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine has a molecular weight of 445.49 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-1-[3-[4-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine is sourced from PubChem (CID 142484505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).