2-[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-N-(5-fluoro-2-pyridinyl)-N-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-amine

C23H25F5N4 — CID 178040897

IUPAC2-[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-N-(5-fluoro-2-pyridinyl)-N-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-amine
SMILESC/C=C(CF)\C(=C/C(=C/CC)C(F)(F)F)c1cc2n(n1)CCC2N(C)c1ccc(F)cn1
InChIInChI=1S/C23H25F5N4/c1-4-6-16(23(26,27)28)11-18(15(5-2)13-24)19-12-21-20(9-10-32(21)30-19)31(3)22-8-7-17(25)14-29-22/h5-8,11-12,14,20H,4,9-10,13H2,1-3H3/b15-5-,16-6-,18-11+
InChIKeyPLRRLYBRYOKOSE-LJROQDPPSA-N
MW452.47 g/mol
LogP6.20
Rot. Bonds7

About 2-[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-N-(5-fluoro-2-pyridinyl)-N-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-amine

2-[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-N-(5-fluoro-2-pyridinyl)-N-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-amine (PubChem CID 178040897) has the molecular formula C23H25F5N4 and a molecular weight of 452.47 g/mol. Its IUPAC name is 2-[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-N-(5-fluoro-2-pyridinyl)-N-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-amine.

Molecular Properties

Compound Name2-[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-N-(5-fluoro-2-pyridinyl)-N-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-amine
PubChem CID178040897
Molecular FormulaC23H25F5N4
Molecular Weight452.47 g/mol
Exact Mass452.20
IUPAC Name2-[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-N-(5-fluoro-2-pyridinyl)-N-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-amine
SMILESC/C=C(CF)\C(=C/C(=C/CC)C(F)(F)F)c1cc2n(n1)CCC2N(C)c1ccc(F)cn1
InChIInChI=1S/C23H25F5N4/c1-4-6-16(23(26,27)28)11-18(15(5-2)13-24)19-12-21-20(9-10-32(21)30-19)31(3)22-8-7-17(25)14-29-22/h5-8,11-12,14,20H,4,9-10,13H2,1-3H3/b15-5-,16-6-,18-11+
InChIKeyPLRRLYBRYOKOSE-LJROQDPPSA-N
XLogP6.20
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.47
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-N-(5-fluoro-2-pyridinyl)-N-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-amine?
The IUPAC name of 2-[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-N-(5-fluoro-2-pyridinyl)-N-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-amine (CID 178040897) is 2-[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-N-(5-fluoro-2-pyridinyl)-N-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-amine.
What is the SMILES notation for 2-[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-N-(5-fluoro-2-pyridinyl)-N-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-amine?
The canonical SMILES for 2-[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-N-(5-fluoro-2-pyridinyl)-N-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-amine is C/C=C(CF)\C(=C/C(=C/CC)C(F)(F)F)c1cc2n(n1)CCC2N(C)c1ccc(F)cn1.
What is the InChIKey of 2-[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-N-(5-fluoro-2-pyridinyl)-N-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-amine?
The InChIKey is PLRRLYBRYOKOSE-LJROQDPPSA-N. The full InChI is InChI=1S/C23H25F5N4/c1-4-6-16(23(26,27)28)11-18(15(5-2)13-24)19-12-21-20(9-10-32(21)30-19)31(3)22-8-7-17(25)14-29-22/h5-8,11-12,14,20H,4,9-10,13H2,1-3H3/b15-5-,16-6-,18-11+.
What are the key properties of 2-[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-N-(5-fluoro-2-pyridinyl)-N-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-amine?
2-[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-N-(5-fluoro-2-pyridinyl)-N-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-amine has a molecular weight of 452.47 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-N-(5-fluoro-2-pyridinyl)-N-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-amine is sourced from PubChem (CID 178040897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).