N-methyl-6-(trifluoromethoxy)pyridin-2-amine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole

C23H26F6N4O — CID 178040663

IUPACN-methyl-6-(trifluoromethoxy)pyridin-2-amine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
SMILESC/C=C\C(=C/C(=C/CC)C(F)(F)F)c1cc2n(n1)CCC2.CNc1cccc(OC(F)(F)F)n1
InChIInChI=1S/C16H19F3N2.C7H7F3N2O/c1-3-6-12(10-13(7-4-2)16(17,18)19)15-11-14-8-5-9-21(14)20-15;1-11-5-3-2-4-6(12-5)13-7(8,9)10/h3,6-7,10-11H,4-5,8-9H2,1-2H3;2-4H,1H3,(H,11,12)/b6-3-,12-10+,13-7-;
InChIKeyNQMNFMGQGLEQFO-DULWYYPYSA-N
MW488.48 g/mol
LogP6.71
Rot. Bonds6

About N-methyl-6-(trifluoromethoxy)pyridin-2-amine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole

N-methyl-6-(trifluoromethoxy)pyridin-2-amine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole (PubChem CID 178040663) has the molecular formula C23H26F6N4O and a molecular weight of 488.48 g/mol. Its IUPAC name is N-methyl-6-(trifluoromethoxy)pyridin-2-amine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole.

Molecular Properties

Compound NameN-methyl-6-(trifluoromethoxy)pyridin-2-amine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
PubChem CID178040663
Molecular FormulaC23H26F6N4O
Molecular Weight488.48 g/mol
Exact Mass488.20
IUPAC NameN-methyl-6-(trifluoromethoxy)pyridin-2-amine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
SMILESC/C=C\C(=C/C(=C/CC)C(F)(F)F)c1cc2n(n1)CCC2.CNc1cccc(OC(F)(F)F)n1
InChIInChI=1S/C16H19F3N2.C7H7F3N2O/c1-3-6-12(10-13(7-4-2)16(17,18)19)15-11-14-8-5-9-21(14)20-15;1-11-5-3-2-4-6(12-5)13-7(8,9)10/h3,6-7,10-11H,4-5,8-9H2,1-2H3;2-4H,1H3,(H,11,12)/b6-3-,12-10+,13-7-;
InChIKeyNQMNFMGQGLEQFO-DULWYYPYSA-N
XLogP6.71
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.48
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-6-(trifluoromethoxy)pyridin-2-amine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The IUPAC name of N-methyl-6-(trifluoromethoxy)pyridin-2-amine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole (CID 178040663) is N-methyl-6-(trifluoromethoxy)pyridin-2-amine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole.
What is the SMILES notation for N-methyl-6-(trifluoromethoxy)pyridin-2-amine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The canonical SMILES for N-methyl-6-(trifluoromethoxy)pyridin-2-amine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole is C/C=C\C(=C/C(=C/CC)C(F)(F)F)c1cc2n(n1)CCC2.CNc1cccc(OC(F)(F)F)n1.
What is the InChIKey of N-methyl-6-(trifluoromethoxy)pyridin-2-amine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The InChIKey is NQMNFMGQGLEQFO-DULWYYPYSA-N. The full InChI is InChI=1S/C16H19F3N2.C7H7F3N2O/c1-3-6-12(10-13(7-4-2)16(17,18)19)15-11-14-8-5-9-21(14)20-15;1-11-5-3-2-4-6(12-5)13-7(8,9)10/h3,6-7,10-11H,4-5,8-9H2,1-2H3;2-4H,1H3,(H,11,12)/b6-3-,12-10+,13-7-;.
What are the key properties of N-methyl-6-(trifluoromethoxy)pyridin-2-amine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
N-methyl-6-(trifluoromethoxy)pyridin-2-amine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole has a molecular weight of 488.48 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-(trifluoromethoxy)pyridin-2-amine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole is sourced from PubChem (CID 178040663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).