4-[6-[4-amino-5-[(1E)-1-[2-fluoro-4-(methylcarbamoylamino)phenoxy]buta-1,3-dienyl]thiophen-2-yl]pyridine-3-carbonyl]-N-ethylpiperazine-1-carboxamide

C29H32FN7O4S — CID 88899456

IUPAC4-[6-[4-amino-5-[(1E)-1-[2-fluoro-4-(methylcarbamoylamino)phenoxy]buta-1,3-dienyl]thiophen-2-yl]pyridine-3-carbonyl]-N-ethylpiperazine-1-carboxamide
SMILESC=C/C=C(/Oc1ccc(NC(=O)NC)cc1F)c1sc(-c2ccc(C(=O)N3CCN(C(=O)NCC)CC3)cn2)cc1N
InChIInChI=1S/C29H32FN7O4S/c1-4-6-24(41-23-10-8-19(15-20(23)30)35-28(39)32-3)26-21(31)16-25(42-26)22-9-7-18(17-34-22)27(38)36-11-13-37(14-12-36)29(40)33-5-2/h4,6-10,15-17H,1,5,11-14,31H2,2-3H3,(H,33,40)(H2,32,35,39)/b24-6+
InChIKeyIQKVGKWKVBGPHT-GFXGDVFHSA-N
MW593.69 g/mol
LogP4.38
Rot. Bonds8

About 4-[6-[4-amino-5-[(1E)-1-[2-fluoro-4-(methylcarbamoylamino)phenoxy]buta-1,3-dienyl]thiophen-2-yl]pyridine-3-carbonyl]-N-ethylpiperazine-1-carboxamide

4-[6-[4-amino-5-[(1E)-1-[2-fluoro-4-(methylcarbamoylamino)phenoxy]buta-1,3-dienyl]thiophen-2-yl]pyridine-3-carbonyl]-N-ethylpiperazine-1-carboxamide (PubChem CID 88899456) has the molecular formula C29H32FN7O4S and a molecular weight of 593.69 g/mol. Its IUPAC name is 4-[6-[4-amino-5-[(1E)-1-[2-fluoro-4-(methylcarbamoylamino)phenoxy]buta-1,3-dienyl]thiophen-2-yl]pyridine-3-carbonyl]-N-ethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-[4-amino-5-[(1E)-1-[2-fluoro-4-(methylcarbamoylamino)phenoxy]buta-1,3-dienyl]thiophen-2-yl]pyridine-3-carbonyl]-N-ethylpiperazine-1-carboxamide
PubChem CID88899456
Molecular FormulaC29H32FN7O4S
Molecular Weight593.69 g/mol
Exact Mass593.22
IUPAC Name4-[6-[4-amino-5-[(1E)-1-[2-fluoro-4-(methylcarbamoylamino)phenoxy]buta-1,3-dienyl]thiophen-2-yl]pyridine-3-carbonyl]-N-ethylpiperazine-1-carboxamide
SMILESC=C/C=C(/Oc1ccc(NC(=O)NC)cc1F)c1sc(-c2ccc(C(=O)N3CCN(C(=O)NCC)CC3)cn2)cc1N
InChIInChI=1S/C29H32FN7O4S/c1-4-6-24(41-23-10-8-19(15-20(23)30)35-28(39)32-3)26-21(31)16-25(42-26)22-9-7-18(17-34-22)27(38)36-11-13-37(14-12-36)29(40)33-5-2/h4,6-10,15-17H,1,5,11-14,31H2,2-3H3,(H,33,40)(H2,32,35,39)/b24-6+
InChIKeyIQKVGKWKVBGPHT-GFXGDVFHSA-N
XLogP4.38
TPSA141.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.69
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-amino-5-[(1E)-1-[2-fluoro-4-(methylcarbamoylamino)phenoxy]buta-1,3-dienyl]thiophen-2-yl]pyridine-3-carbonyl]-N-ethylpiperazine-1-carboxamide?
The IUPAC name of 4-[6-[4-amino-5-[(1E)-1-[2-fluoro-4-(methylcarbamoylamino)phenoxy]buta-1,3-dienyl]thiophen-2-yl]pyridine-3-carbonyl]-N-ethylpiperazine-1-carboxamide (CID 88899456) is 4-[6-[4-amino-5-[(1E)-1-[2-fluoro-4-(methylcarbamoylamino)phenoxy]buta-1,3-dienyl]thiophen-2-yl]pyridine-3-carbonyl]-N-ethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[6-[4-amino-5-[(1E)-1-[2-fluoro-4-(methylcarbamoylamino)phenoxy]buta-1,3-dienyl]thiophen-2-yl]pyridine-3-carbonyl]-N-ethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[6-[4-amino-5-[(1E)-1-[2-fluoro-4-(methylcarbamoylamino)phenoxy]buta-1,3-dienyl]thiophen-2-yl]pyridine-3-carbonyl]-N-ethylpiperazine-1-carboxamide is C=C/C=C(/Oc1ccc(NC(=O)NC)cc1F)c1sc(-c2ccc(C(=O)N3CCN(C(=O)NCC)CC3)cn2)cc1N.
What is the InChIKey of 4-[6-[4-amino-5-[(1E)-1-[2-fluoro-4-(methylcarbamoylamino)phenoxy]buta-1,3-dienyl]thiophen-2-yl]pyridine-3-carbonyl]-N-ethylpiperazine-1-carboxamide?
The InChIKey is IQKVGKWKVBGPHT-GFXGDVFHSA-N. The full InChI is InChI=1S/C29H32FN7O4S/c1-4-6-24(41-23-10-8-19(15-20(23)30)35-28(39)32-3)26-21(31)16-25(42-26)22-9-7-18(17-34-22)27(38)36-11-13-37(14-12-36)29(40)33-5-2/h4,6-10,15-17H,1,5,11-14,31H2,2-3H3,(H,33,40)(H2,32,35,39)/b24-6+.
What are the key properties of 4-[6-[4-amino-5-[(1E)-1-[2-fluoro-4-(methylcarbamoylamino)phenoxy]buta-1,3-dienyl]thiophen-2-yl]pyridine-3-carbonyl]-N-ethylpiperazine-1-carboxamide?
4-[6-[4-amino-5-[(1E)-1-[2-fluoro-4-(methylcarbamoylamino)phenoxy]buta-1,3-dienyl]thiophen-2-yl]pyridine-3-carbonyl]-N-ethylpiperazine-1-carboxamide has a molecular weight of 593.69 g/mol, XLogP of 4.38, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-amino-5-[(1E)-1-[2-fluoro-4-(methylcarbamoylamino)phenoxy]buta-1,3-dienyl]thiophen-2-yl]pyridine-3-carbonyl]-N-ethylpiperazine-1-carboxamide is sourced from PubChem (CID 88899456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).