methane;propan-1-amine;1-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione;2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]pyrazine

C34H31F6N5O2 — CID 159830885

IUPACmethane;propan-1-amine;1-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione;2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]pyrazine
SMILESC.CCCN.FC(F)(F)c1cccc(-c2nccnc2-c2ccncc2)c1.O=C(C(=O)c1cccc(C(F)(F)F)c1)c1ccncc1
InChIInChI=1S/C16H10F3N3.C14H8F3NO2.C3H9N.CH4/c17-16(18,19)13-3-1-2-12(10-13)15-14(21-8-9-22-15)11-4-6-20-7-5-11;15-14(16,17)11-3-1-2-10(8-11)13(20)12(19)9-4-6-18-7-5-9;1-2-3-4;/h1-10H;1-8H;2-4H2,1H3;1H4
InChIKeyNNLHUDKCTLXCBP-UHFFFAOYSA-N
MW655.64 g/mol
LogP8.38
Rot. Bonds6

About methane;propan-1-amine;1-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione;2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]pyrazine

methane;propan-1-amine;1-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione;2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]pyrazine (PubChem CID 159830885) has the molecular formula C34H31F6N5O2 and a molecular weight of 655.64 g/mol. Its IUPAC name is methane;propan-1-amine;1-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione;2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]pyrazine.

Molecular Properties

Compound Namemethane;propan-1-amine;1-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione;2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]pyrazine
PubChem CID159830885
Molecular FormulaC34H31F6N5O2
Molecular Weight655.64 g/mol
Exact Mass655.24
IUPAC Namemethane;propan-1-amine;1-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione;2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]pyrazine
SMILESC.CCCN.FC(F)(F)c1cccc(-c2nccnc2-c2ccncc2)c1.O=C(C(=O)c1cccc(C(F)(F)F)c1)c1ccncc1
InChIInChI=1S/C16H10F3N3.C14H8F3NO2.C3H9N.CH4/c17-16(18,19)13-3-1-2-12(10-13)15-14(21-8-9-22-15)11-4-6-20-7-5-11;15-14(16,17)11-3-1-2-10(8-11)13(20)12(19)9-4-6-18-7-5-9;1-2-3-4;/h1-10H;1-8H;2-4H2,1H3;1H4
InChIKeyNNLHUDKCTLXCBP-UHFFFAOYSA-N
XLogP8.38
TPSA111.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.64
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Cathepsin Inhibitor, Column 2 Row 2
CID 71463526
3-(3-fluoropyridin-2-yl)-N-[(1R)-1-(5-fluoropyridin-2-yl)ethyl]-5-(5-methylpyridin-2-yl)benzamide
CID 25256749
[4-[6-(5-Methyl-3-pyridinyl)pyrazin-2-yl]phenyl]-piperazin-1-ylmethanone
CID 129053888
[4-[6-(5-Fluoro-3-pyridinyl)pyrazin-2-yl]phenyl]-piperazin-1-ylmethanone
CID 129053899
n-(4-((1r,3s,5s)-3-Amino-5-methylcyclohexyl)pyridin-3-yl)-5-fluoro-6-(2,3,6-trifluorophenyl)picolinamide
CID 46178694
N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]pyridin-3-yl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide
CID 46178859
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide
CID 46179196
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide
CID 46179492
US10251893, Cpd 84
CID 46926971
US10251893, Cpd 102
CID 46927051
N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)pyridine-2-carboxamide
CID 59226407
N-[4-[(1R,3R,4S,5S)-3-amino-4-fluoro-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 59226454

Frequently Asked Questions

What is the IUPAC name of methane;propan-1-amine;1-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione;2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]pyrazine?
The IUPAC name of methane;propan-1-amine;1-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione;2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]pyrazine (CID 159830885) is methane;propan-1-amine;1-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione;2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]pyrazine.
What is the SMILES notation for methane;propan-1-amine;1-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione;2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]pyrazine?
The canonical SMILES for methane;propan-1-amine;1-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione;2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]pyrazine is C.CCCN.FC(F)(F)c1cccc(-c2nccnc2-c2ccncc2)c1.O=C(C(=O)c1cccc(C(F)(F)F)c1)c1ccncc1.
What is the InChIKey of methane;propan-1-amine;1-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione;2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]pyrazine?
The InChIKey is NNLHUDKCTLXCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3.C14H8F3NO2.C3H9N.CH4/c17-16(18,19)13-3-1-2-12(10-13)15-14(21-8-9-22-15)11-4-6-20-7-5-11;15-14(16,17)11-3-1-2-10(8-11)13(20)12(19)9-4-6-18-7-5-9;1-2-3-4;/h1-10H;1-8H;2-4H2,1H3;1H4.
What are the key properties of methane;propan-1-amine;1-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione;2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]pyrazine?
methane;propan-1-amine;1-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione;2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]pyrazine has a molecular weight of 655.64 g/mol, XLogP of 8.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;propan-1-amine;1-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione;2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]pyrazine is sourced from PubChem (CID 159830885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).