(4-fluorophenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate

C31H31FN6O4 — CID 134248986

IUPAC(4-fluorophenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate
SMILESCOc1ncc(-c2cc(-c3ncc(CN4CCN(C(C)C)CC4)o3)c3cn[nH]c3c2)cc1C(=O)Oc1ccc(F)cc1
InChIInChI=1S/C31H31FN6O4/c1-19(2)38-10-8-37(9-11-38)18-24-16-34-30(41-24)25-12-20(14-28-27(25)17-35-36-28)21-13-26(29(40-3)33-15-21)31(39)42-23-6-4-22(32)5-7-23/h4-7,12-17,19H,8-11,18H2,1-3H3,(H,35,36)
InChIKeyFJOLWXGBWYRJFF-UHFFFAOYSA-N
MW570.63 g/mol
LogP5.17
Rot. Bonds8

About (4-fluorophenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate

(4-fluorophenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate (PubChem CID 134248986) has the molecular formula C31H31FN6O4 and a molecular weight of 570.63 g/mol. Its IUPAC name is (4-fluorophenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate
PubChem CID134248986
Molecular FormulaC31H31FN6O4
Molecular Weight570.63 g/mol
Exact Mass570.24
IUPAC Name(4-fluorophenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate
SMILESCOc1ncc(-c2cc(-c3ncc(CN4CCN(C(C)C)CC4)o3)c3cn[nH]c3c2)cc1C(=O)Oc1ccc(F)cc1
InChIInChI=1S/C31H31FN6O4/c1-19(2)38-10-8-37(9-11-38)18-24-16-34-30(41-24)25-12-20(14-28-27(25)17-35-36-28)21-13-26(29(40-3)33-15-21)31(39)42-23-6-4-22(32)5-7-23/h4-7,12-17,19H,8-11,18H2,1-3H3,(H,35,36)
InChIKeyFJOLWXGBWYRJFF-UHFFFAOYSA-N
XLogP5.17
TPSA109.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.63
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4-fluorophenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate?
The IUPAC name of (4-fluorophenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate (CID 134248986) is (4-fluorophenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate?
The canonical SMILES for (4-fluorophenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate is COc1ncc(-c2cc(-c3ncc(CN4CCN(C(C)C)CC4)o3)c3cn[nH]c3c2)cc1C(=O)Oc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate?
The InChIKey is FJOLWXGBWYRJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O4/c1-19(2)38-10-8-37(9-11-38)18-24-16-34-30(41-24)25-12-20(14-28-27(25)17-35-36-28)21-13-26(29(40-3)33-15-21)31(39)42-23-6-4-22(32)5-7-23/h4-7,12-17,19H,8-11,18H2,1-3H3,(H,35,36).
What are the key properties of (4-fluorophenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate?
(4-fluorophenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate has a molecular weight of 570.63 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate is sourced from PubChem (CID 134248986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).