4-fluoro-2-[(1Z)-1,4,4-triamino-3-[1-(1-cyclohexylpiperidin-4-yl)pyrazol-4-yl]buta-1,3-dienyl]phenol

C24H33FN6O — CID 170624940

IUPAC4-fluoro-2-[(1Z)-1,4,4-triamino-3-[1-(1-cyclohexylpiperidin-4-yl)pyrazol-4-yl]buta-1,3-dienyl]phenol
SMILESNC(N)=C(/C=C(\N)c1cc(F)ccc1O)c1cnn(C2CCN(C3CCCCC3)CC2)c1
InChIInChI=1S/C24H33FN6O/c25-17-6-7-23(32)21(12-17)22(26)13-20(24(27)28)16-14-29-31(15-16)19-8-10-30(11-9-19)18-4-2-1-3-5-18/h6-7,12-15,18-19,32H,1-5,8-11,26-28H2/b22-13-
InChIKeyOLZXNZGBFFOBCL-XKZIYDEJSA-N
MW440.57 g/mol
LogP3.28
Rot. Bonds5

About 4-fluoro-2-[(1Z)-1,4,4-triamino-3-[1-(1-cyclohexylpiperidin-4-yl)pyrazol-4-yl]buta-1,3-dienyl]phenol

4-fluoro-2-[(1Z)-1,4,4-triamino-3-[1-(1-cyclohexylpiperidin-4-yl)pyrazol-4-yl]buta-1,3-dienyl]phenol (PubChem CID 170624940) has the molecular formula C24H33FN6O and a molecular weight of 440.57 g/mol. Its IUPAC name is 4-fluoro-2-[(1Z)-1,4,4-triamino-3-[1-(1-cyclohexylpiperidin-4-yl)pyrazol-4-yl]buta-1,3-dienyl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[(1Z)-1,4,4-triamino-3-[1-(1-cyclohexylpiperidin-4-yl)pyrazol-4-yl]buta-1,3-dienyl]phenol
PubChem CID170624940
Molecular FormulaC24H33FN6O
Molecular Weight440.57 g/mol
Exact Mass440.27
IUPAC Name4-fluoro-2-[(1Z)-1,4,4-triamino-3-[1-(1-cyclohexylpiperidin-4-yl)pyrazol-4-yl]buta-1,3-dienyl]phenol
SMILESNC(N)=C(/C=C(\N)c1cc(F)ccc1O)c1cnn(C2CCN(C3CCCCC3)CC2)c1
InChIInChI=1S/C24H33FN6O/c25-17-6-7-23(32)21(12-17)22(26)13-20(24(27)28)16-14-29-31(15-16)19-8-10-30(11-9-19)18-4-2-1-3-5-18/h6-7,12-15,18-19,32H,1-5,8-11,26-28H2/b22-13-
InChIKeyOLZXNZGBFFOBCL-XKZIYDEJSA-N
XLogP3.28
TPSA119.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(1Z)-1,4,4-triamino-3-[1-(1-cyclohexylpiperidin-4-yl)pyrazol-4-yl]buta-1,3-dienyl]phenol?
The IUPAC name of 4-fluoro-2-[(1Z)-1,4,4-triamino-3-[1-(1-cyclohexylpiperidin-4-yl)pyrazol-4-yl]buta-1,3-dienyl]phenol (CID 170624940) is 4-fluoro-2-[(1Z)-1,4,4-triamino-3-[1-(1-cyclohexylpiperidin-4-yl)pyrazol-4-yl]buta-1,3-dienyl]phenol.
What is the SMILES notation for 4-fluoro-2-[(1Z)-1,4,4-triamino-3-[1-(1-cyclohexylpiperidin-4-yl)pyrazol-4-yl]buta-1,3-dienyl]phenol?
The canonical SMILES for 4-fluoro-2-[(1Z)-1,4,4-triamino-3-[1-(1-cyclohexylpiperidin-4-yl)pyrazol-4-yl]buta-1,3-dienyl]phenol is NC(N)=C(/C=C(\N)c1cc(F)ccc1O)c1cnn(C2CCN(C3CCCCC3)CC2)c1.
What is the InChIKey of 4-fluoro-2-[(1Z)-1,4,4-triamino-3-[1-(1-cyclohexylpiperidin-4-yl)pyrazol-4-yl]buta-1,3-dienyl]phenol?
The InChIKey is OLZXNZGBFFOBCL-XKZIYDEJSA-N. The full InChI is InChI=1S/C24H33FN6O/c25-17-6-7-23(32)21(12-17)22(26)13-20(24(27)28)16-14-29-31(15-16)19-8-10-30(11-9-19)18-4-2-1-3-5-18/h6-7,12-15,18-19,32H,1-5,8-11,26-28H2/b22-13-.
What are the key properties of 4-fluoro-2-[(1Z)-1,4,4-triamino-3-[1-(1-cyclohexylpiperidin-4-yl)pyrazol-4-yl]buta-1,3-dienyl]phenol?
4-fluoro-2-[(1Z)-1,4,4-triamino-3-[1-(1-cyclohexylpiperidin-4-yl)pyrazol-4-yl]buta-1,3-dienyl]phenol has a molecular weight of 440.57 g/mol, XLogP of 3.28, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(1Z)-1,4,4-triamino-3-[1-(1-cyclohexylpiperidin-4-yl)pyrazol-4-yl]buta-1,3-dienyl]phenol is sourced from PubChem (CID 170624940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).