4-butoxy-2-[4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]-1,3-thiazole-5-carboxylic acid

C25H27FN4O4S — CID 156711345

IUPAC4-butoxy-2-[4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]-1,3-thiazole-5-carboxylic acid
SMILESCCCCOc1nc(-c2cc(NCCn3c(C)cc4c(OC)ccc(F)c43)ccn2)sc1C(=O)O
InChIInChI=1S/C25H27FN4O4S/c1-4-5-12-34-23-22(25(31)32)35-24(29-23)19-14-16(8-9-28-19)27-10-11-30-15(2)13-17-20(33-3)7-6-18(26)21(17)30/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,27,28)(H,31,32)
InChIKeyMRZJBQVVYRYBLV-UHFFFAOYSA-N
MW498.58 g/mol
LogP5.61
Rot. Bonds11

About 4-butoxy-2-[4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]-1,3-thiazole-5-carboxylic acid

4-butoxy-2-[4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 156711345) has the molecular formula C25H27FN4O4S and a molecular weight of 498.58 g/mol. Its IUPAC name is 4-butoxy-2-[4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-butoxy-2-[4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]-1,3-thiazole-5-carboxylic acid
PubChem CID156711345
Molecular FormulaC25H27FN4O4S
Molecular Weight498.58 g/mol
Exact Mass498.17
IUPAC Name4-butoxy-2-[4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]-1,3-thiazole-5-carboxylic acid
SMILESCCCCOc1nc(-c2cc(NCCn3c(C)cc4c(OC)ccc(F)c43)ccn2)sc1C(=O)O
InChIInChI=1S/C25H27FN4O4S/c1-4-5-12-34-23-22(25(31)32)35-24(29-23)19-14-16(8-9-28-19)27-10-11-30-15(2)13-17-20(33-3)7-6-18(26)21(17)30/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,27,28)(H,31,32)
InChIKeyMRZJBQVVYRYBLV-UHFFFAOYSA-N
XLogP5.61
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-2-[4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-butoxy-2-[4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]-1,3-thiazole-5-carboxylic acid (CID 156711345) is 4-butoxy-2-[4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-butoxy-2-[4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-butoxy-2-[4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]-1,3-thiazole-5-carboxylic acid is CCCCOc1nc(-c2cc(NCCn3c(C)cc4c(OC)ccc(F)c43)ccn2)sc1C(=O)O.
What is the InChIKey of 4-butoxy-2-[4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is MRZJBQVVYRYBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O4S/c1-4-5-12-34-23-22(25(31)32)35-24(29-23)19-14-16(8-9-28-19)27-10-11-30-15(2)13-17-20(33-3)7-6-18(26)21(17)30/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,27,28)(H,31,32).
What are the key properties of 4-butoxy-2-[4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]-1,3-thiazole-5-carboxylic acid?
4-butoxy-2-[4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 498.58 g/mol, XLogP of 5.61, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2-[4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 156711345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).