(Z)-2-[[(E)-2-[[5-[3-[1-(1-fluoropropan-2-ylamino)ethenoxy]cyclopentyl]-1H-pyrazol-3-yl]amino]-3-methylpent-2-enylidene]amino]but-2-enenitrile

C23H33FN6O — CID 168894899

IUPAC(Z)-2-[[(E)-2-[[5-[3-[1-(1-fluoropropan-2-ylamino)ethenoxy]cyclopentyl]-1H-pyrazol-3-yl]amino]-3-methylpent-2-enylidene]amino]but-2-enenitrile
SMILESC=C(NC(C)CF)OC1CCC(c2cc(NC(/C=N/C(C#N)=C\C)=C(\C)CC)n[nH]2)C1
InChIInChI=1S/C23H33FN6O/c1-6-15(3)22(14-26-19(7-2)13-25)28-23-11-21(29-30-23)18-8-9-20(10-18)31-17(5)27-16(4)12-24/h7,11,14,16,18,20,27H,5-6,8-10,12H2,1-4H3,(H2,28,29,30)/b19-7-,22-15+,26-14+
InChIKeyFWYMCSLOOZOIBH-XQJWBLBPSA-N
MW428.56 g/mol
LogP5.08
Rot. Bonds11

About (Z)-2-[[(E)-2-[[5-[3-[1-(1-fluoropropan-2-ylamino)ethenoxy]cyclopentyl]-1H-pyrazol-3-yl]amino]-3-methylpent-2-enylidene]amino]but-2-enenitrile

(Z)-2-[[(E)-2-[[5-[3-[1-(1-fluoropropan-2-ylamino)ethenoxy]cyclopentyl]-1H-pyrazol-3-yl]amino]-3-methylpent-2-enylidene]amino]but-2-enenitrile (PubChem CID 168894899) has the molecular formula C23H33FN6O and a molecular weight of 428.56 g/mol. Its IUPAC name is (Z)-2-[[(E)-2-[[5-[3-[1-(1-fluoropropan-2-ylamino)ethenoxy]cyclopentyl]-1H-pyrazol-3-yl]amino]-3-methylpent-2-enylidene]amino]but-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[[(E)-2-[[5-[3-[1-(1-fluoropropan-2-ylamino)ethenoxy]cyclopentyl]-1H-pyrazol-3-yl]amino]-3-methylpent-2-enylidene]amino]but-2-enenitrile
PubChem CID168894899
Molecular FormulaC23H33FN6O
Molecular Weight428.56 g/mol
Exact Mass428.27
IUPAC Name(Z)-2-[[(E)-2-[[5-[3-[1-(1-fluoropropan-2-ylamino)ethenoxy]cyclopentyl]-1H-pyrazol-3-yl]amino]-3-methylpent-2-enylidene]amino]but-2-enenitrile
SMILESC=C(NC(C)CF)OC1CCC(c2cc(NC(/C=N/C(C#N)=C\C)=C(\C)CC)n[nH]2)C1
InChIInChI=1S/C23H33FN6O/c1-6-15(3)22(14-26-19(7-2)13-25)28-23-11-21(29-30-23)18-8-9-20(10-18)31-17(5)27-16(4)12-24/h7,11,14,16,18,20,27H,5-6,8-10,12H2,1-4H3,(H2,28,29,30)/b19-7-,22-15+,26-14+
InChIKeyFWYMCSLOOZOIBH-XQJWBLBPSA-N
XLogP5.08
TPSA98.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[(E)-2-[[5-[3-[1-(1-fluoropropan-2-ylamino)ethenoxy]cyclopentyl]-1H-pyrazol-3-yl]amino]-3-methylpent-2-enylidene]amino]but-2-enenitrile?
The IUPAC name of (Z)-2-[[(E)-2-[[5-[3-[1-(1-fluoropropan-2-ylamino)ethenoxy]cyclopentyl]-1H-pyrazol-3-yl]amino]-3-methylpent-2-enylidene]amino]but-2-enenitrile (CID 168894899) is (Z)-2-[[(E)-2-[[5-[3-[1-(1-fluoropropan-2-ylamino)ethenoxy]cyclopentyl]-1H-pyrazol-3-yl]amino]-3-methylpent-2-enylidene]amino]but-2-enenitrile.
What is the SMILES notation for (Z)-2-[[(E)-2-[[5-[3-[1-(1-fluoropropan-2-ylamino)ethenoxy]cyclopentyl]-1H-pyrazol-3-yl]amino]-3-methylpent-2-enylidene]amino]but-2-enenitrile?
The canonical SMILES for (Z)-2-[[(E)-2-[[5-[3-[1-(1-fluoropropan-2-ylamino)ethenoxy]cyclopentyl]-1H-pyrazol-3-yl]amino]-3-methylpent-2-enylidene]amino]but-2-enenitrile is C=C(NC(C)CF)OC1CCC(c2cc(NC(/C=N/C(C#N)=C\C)=C(\C)CC)n[nH]2)C1.
What is the InChIKey of (Z)-2-[[(E)-2-[[5-[3-[1-(1-fluoropropan-2-ylamino)ethenoxy]cyclopentyl]-1H-pyrazol-3-yl]amino]-3-methylpent-2-enylidene]amino]but-2-enenitrile?
The InChIKey is FWYMCSLOOZOIBH-XQJWBLBPSA-N. The full InChI is InChI=1S/C23H33FN6O/c1-6-15(3)22(14-26-19(7-2)13-25)28-23-11-21(29-30-23)18-8-9-20(10-18)31-17(5)27-16(4)12-24/h7,11,14,16,18,20,27H,5-6,8-10,12H2,1-4H3,(H2,28,29,30)/b19-7-,22-15+,26-14+.
What are the key properties of (Z)-2-[[(E)-2-[[5-[3-[1-(1-fluoropropan-2-ylamino)ethenoxy]cyclopentyl]-1H-pyrazol-3-yl]amino]-3-methylpent-2-enylidene]amino]but-2-enenitrile?
(Z)-2-[[(E)-2-[[5-[3-[1-(1-fluoropropan-2-ylamino)ethenoxy]cyclopentyl]-1H-pyrazol-3-yl]amino]-3-methylpent-2-enylidene]amino]but-2-enenitrile has a molecular weight of 428.56 g/mol, XLogP of 5.08, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[[(E)-2-[[5-[3-[1-(1-fluoropropan-2-ylamino)ethenoxy]cyclopentyl]-1H-pyrazol-3-yl]amino]-3-methylpent-2-enylidene]amino]but-2-enenitrile is sourced from PubChem (CID 168894899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).