9-(1-methylpyrazol-4-yl)-6-piperidin-3-yl-5-(trifluoromethyl)-2,3,7-triazabicyclo[6.1.1]deca-1(9),2,5,7-tetraen-4-amine

C17H20F3N7 — CID 163756071

IUPAC9-(1-methylpyrazol-4-yl)-6-piperidin-3-yl-5-(trifluoromethyl)-2,3,7-triazabicyclo[6.1.1]deca-1(9),2,5,7-tetraen-4-amine
SMILESCn1cc(C2=C3C/C2=N\C(C2CCCNC2)=C(C(F)(F)F)C(N)/N=N\3)cn1
InChIInChI=1S/C17H20F3N7/c1-27-8-10(7-23-27)13-11-5-12(13)25-26-16(21)14(17(18,19)20)15(24-11)9-3-2-4-22-6-9/h7-9,16,22H,2-6,21H2,1H3/b15-14?,24-11-,26-25-
InChIKeyRTLYBCUDEGYNCO-OJVCLCIHSA-N
MW379.39 g/mol
LogP2.54
Rot. Bonds2

About 9-(1-methylpyrazol-4-yl)-6-piperidin-3-yl-5-(trifluoromethyl)-2,3,7-triazabicyclo[6.1.1]deca-1(9),2,5,7-tetraen-4-amine

9-(1-methylpyrazol-4-yl)-6-piperidin-3-yl-5-(trifluoromethyl)-2,3,7-triazabicyclo[6.1.1]deca-1(9),2,5,7-tetraen-4-amine (PubChem CID 163756071) has the molecular formula C17H20F3N7 and a molecular weight of 379.39 g/mol. Its IUPAC name is 9-(1-methylpyrazol-4-yl)-6-piperidin-3-yl-5-(trifluoromethyl)-2,3,7-triazabicyclo[6.1.1]deca-1(9),2,5,7-tetraen-4-amine.

Molecular Properties

Compound Name9-(1-methylpyrazol-4-yl)-6-piperidin-3-yl-5-(trifluoromethyl)-2,3,7-triazabicyclo[6.1.1]deca-1(9),2,5,7-tetraen-4-amine
PubChem CID163756071
Molecular FormulaC17H20F3N7
Molecular Weight379.39 g/mol
Exact Mass379.17
IUPAC Name9-(1-methylpyrazol-4-yl)-6-piperidin-3-yl-5-(trifluoromethyl)-2,3,7-triazabicyclo[6.1.1]deca-1(9),2,5,7-tetraen-4-amine
SMILESCn1cc(C2=C3C/C2=N\C(C2CCCNC2)=C(C(F)(F)F)C(N)/N=N\3)cn1
InChIInChI=1S/C17H20F3N7/c1-27-8-10(7-23-27)13-11-5-12(13)25-26-16(21)14(17(18,19)20)15(24-11)9-3-2-4-22-6-9/h7-9,16,22H,2-6,21H2,1H3/b15-14?,24-11-,26-25-
InChIKeyRTLYBCUDEGYNCO-OJVCLCIHSA-N
XLogP2.54
TPSA92.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 9-(1-methylpyrazol-4-yl)-6-piperidin-3-yl-5-(trifluoromethyl)-2,3,7-triazabicyclo[6.1.1]deca-1(9),2,5,7-tetraen-4-amine with MolForge

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Related Compounds

4-[4-[(3E,7E)-8-fluoro-4-methyl-5-methylidenenona-1,3,7-trien-2-yl]pyrazol-1-yl]piperidine
CID 144647186
7-(Difluoromethyl)-6-(1-methylpyrazol-4-yl)-1,2,3,4,4a,8a-hexahydroquinoline
CID 163536240
5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4,7,8-tetrahydro-2H-quinolin-1-ium-1-ylidene]methyl]-N-(1-but-1-ynylpiperidin-4-yl)-1,2,3,6-tetrahydropyridin-4-amine
CID 164128295
(1Z)-N'-[(4,4-difluoropiperidin-3-yl)methyl]-1-[(3E)-3-[2-(1-methylpyrazol-4-yl)prop-2-enylidene]-1,4-dihydropyrazin-2-ylidene]methanediamine
CID 173470579
4,4-Difluoro-5-(1-methylpyrazol-4-yl)-1,2,3,7-tetrahydroazepine;hydrochloride
CID 176308633
(8Z,10E)-10-(difluoromethyl)-3,4-diethyl-12-methylidene-9-(1-methylpyrazol-4-yl)-1-azacyclododeca-8,10-dien-2-amine
CID 154690183
4-[4-(difluoromethyl)-1-methyl-1H-pyrazol-3-yl]-1,2,3,6-tetrahydropyridine
CID 165475953
4-[4-(difluoromethyl)-1-ethyl-1H-pyrazol-3-yl]piperidine
CID 165486854
4-{[3-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidine
CID 165702922
4-[4-(difluoromethyl)-1-methyl-1H-pyrazol-3-yl]piperidine
CID 165863429
4-[4-(difluoromethyl)-1-(propan-2-yl)-1H-pyrazol-3-yl]piperidine
CID 165863518
4-[4-(difluoromethyl)-1-ethyl-1H-pyrazol-3-yl]-1,2,3,6-tetrahydropyridine
CID 165952448

Frequently Asked Questions

What is the IUPAC name of 9-(1-methylpyrazol-4-yl)-6-piperidin-3-yl-5-(trifluoromethyl)-2,3,7-triazabicyclo[6.1.1]deca-1(9),2,5,7-tetraen-4-amine?
The IUPAC name of 9-(1-methylpyrazol-4-yl)-6-piperidin-3-yl-5-(trifluoromethyl)-2,3,7-triazabicyclo[6.1.1]deca-1(9),2,5,7-tetraen-4-amine (CID 163756071) is 9-(1-methylpyrazol-4-yl)-6-piperidin-3-yl-5-(trifluoromethyl)-2,3,7-triazabicyclo[6.1.1]deca-1(9),2,5,7-tetraen-4-amine.
What is the SMILES notation for 9-(1-methylpyrazol-4-yl)-6-piperidin-3-yl-5-(trifluoromethyl)-2,3,7-triazabicyclo[6.1.1]deca-1(9),2,5,7-tetraen-4-amine?
The canonical SMILES for 9-(1-methylpyrazol-4-yl)-6-piperidin-3-yl-5-(trifluoromethyl)-2,3,7-triazabicyclo[6.1.1]deca-1(9),2,5,7-tetraen-4-amine is Cn1cc(C2=C3C/C2=N\C(C2CCCNC2)=C(C(F)(F)F)C(N)/N=N\3)cn1.
What is the InChIKey of 9-(1-methylpyrazol-4-yl)-6-piperidin-3-yl-5-(trifluoromethyl)-2,3,7-triazabicyclo[6.1.1]deca-1(9),2,5,7-tetraen-4-amine?
The InChIKey is RTLYBCUDEGYNCO-OJVCLCIHSA-N. The full InChI is InChI=1S/C17H20F3N7/c1-27-8-10(7-23-27)13-11-5-12(13)25-26-16(21)14(17(18,19)20)15(24-11)9-3-2-4-22-6-9/h7-9,16,22H,2-6,21H2,1H3/b15-14?,24-11-,26-25-.
What are the key properties of 9-(1-methylpyrazol-4-yl)-6-piperidin-3-yl-5-(trifluoromethyl)-2,3,7-triazabicyclo[6.1.1]deca-1(9),2,5,7-tetraen-4-amine?
9-(1-methylpyrazol-4-yl)-6-piperidin-3-yl-5-(trifluoromethyl)-2,3,7-triazabicyclo[6.1.1]deca-1(9),2,5,7-tetraen-4-amine has a molecular weight of 379.39 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-methylpyrazol-4-yl)-6-piperidin-3-yl-5-(trifluoromethyl)-2,3,7-triazabicyclo[6.1.1]deca-1(9),2,5,7-tetraen-4-amine is sourced from PubChem (CID 163756071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).