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

C27H29F3N6O4 — CID 134259897

IUPAC2,2,2-trifluoroethyl 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)OCC(F)(F)F
InChIInChI=1S/C27H29F3N6O4/c1-16(2)36-6-4-35(5-7-36)14-19-12-32-25(40-19)20-8-17(10-23-22(20)13-33-34-23)18-9-21(24(38-3)31-11-18)26(37)39-15-27(28,29)30/h8-13,16H,4-7,14-15H2,1-3H3,(H,33,34)
InChIKeyMPWUNGIMHRYJKJ-UHFFFAOYSA-N
MW558.56 g/mol
LogP4.53
Rot. Bonds8

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

2,2,2-trifluoroethyl 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 134259897) has the molecular formula C27H29F3N6O4 and a molecular weight of 558.56 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 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 Name2,2,2-trifluoroethyl 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 CID134259897
Molecular FormulaC27H29F3N6O4
Molecular Weight558.56 g/mol
Exact Mass558.22
IUPAC Name2,2,2-trifluoroethyl 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)OCC(F)(F)F
InChIInChI=1S/C27H29F3N6O4/c1-16(2)36-6-4-35(5-7-36)14-19-12-32-25(40-19)20-8-17(10-23-22(20)13-33-34-23)18-9-21(24(38-3)31-11-18)26(37)39-15-27(28,29)30/h8-13,16H,4-7,14-15H2,1-3H3,(H,33,34)
InChIKeyMPWUNGIMHRYJKJ-UHFFFAOYSA-N
XLogP4.53
TPSA109.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.56
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2,2,2-trifluoroethyl 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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Related Compounds

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CID 49783923
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CID 134248984
CID 49784084
CID 49784084
CID 162647347
CID 162647347
CID 134249145
CID 134249145
CID 126717291
CID 126717291
CID 134248986
CID 134248986
CID 131953539
CID 131953539
CID 134248980
CID 134248980
CID 156699933
CID 156699933
CID 166041305
CID 166041305

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 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 2,2,2-trifluoroethyl 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 134259897) is 2,2,2-trifluoroethyl 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 2,2,2-trifluoroethyl 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 2,2,2-trifluoroethyl 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)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 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 MPWUNGIMHRYJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O4/c1-16(2)36-6-4-35(5-7-36)14-19-12-32-25(40-19)20-8-17(10-23-22(20)13-33-34-23)18-9-21(24(38-3)31-11-18)26(37)39-15-27(28,29)30/h8-13,16H,4-7,14-15H2,1-3H3,(H,33,34).
What are the key properties of 2,2,2-trifluoroethyl 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate?
2,2,2-trifluoroethyl 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 558.56 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 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 134259897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).