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

C27H29F3N6O4 — CID 134248982

IUPAC2,2,2-trifluoroethyl 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]indazol-1-yl]pyridine-3-carboxylate
SMILESCOc1ncc(-n2ncc3c(-c4ncc(CN5CCN(C(C)C)CC5)o4)cccc32)cc1C(=O)OCC(F)(F)F
InChIInChI=1S/C27H29F3N6O4/c1-17(2)35-9-7-34(8-10-35)15-19-13-32-25(40-19)20-5-4-6-23-22(20)14-33-36(23)18-11-21(24(38-3)31-12-18)26(37)39-16-27(28,29)30/h4-6,11-14,17H,7-10,15-16H2,1-3H3
InChIKeyMUJFFHFMJWOABI-UHFFFAOYSA-N
MW558.56 g/mol
LogP4.33
Rot. Bonds8

About 2,2,2-trifluoroethyl 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]indazol-1-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]indazol-1-yl]pyridine-3-carboxylate (PubChem CID 134248982) 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]indazol-1-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]indazol-1-yl]pyridine-3-carboxylate
PubChem CID134248982
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]indazol-1-yl]pyridine-3-carboxylate
SMILESCOc1ncc(-n2ncc3c(-c4ncc(CN5CCN(C(C)C)CC5)o4)cccc32)cc1C(=O)OCC(F)(F)F
InChIInChI=1S/C27H29F3N6O4/c1-17(2)35-9-7-34(8-10-35)15-19-13-32-25(40-19)20-5-4-6-23-22(20)14-33-36(23)18-11-21(24(38-3)31-12-18)26(37)39-16-27(28,29)30/h4-6,11-14,17H,7-10,15-16H2,1-3H3
InChIKeyMUJFFHFMJWOABI-UHFFFAOYSA-N
XLogP4.33
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.56
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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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]indazol-1-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]indazol-1-yl]pyridine-3-carboxylate (CID 134248982) is 2,2,2-trifluoroethyl 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]indazol-1-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]indazol-1-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]indazol-1-yl]pyridine-3-carboxylate is COc1ncc(-n2ncc3c(-c4ncc(CN5CCN(C(C)C)CC5)o4)cccc32)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]indazol-1-yl]pyridine-3-carboxylate?
The InChIKey is MUJFFHFMJWOABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O4/c1-17(2)35-9-7-34(8-10-35)15-19-13-32-25(40-19)20-5-4-6-23-22(20)14-33-36(23)18-11-21(24(38-3)31-12-18)26(37)39-16-27(28,29)30/h4-6,11-14,17H,7-10,15-16H2,1-3H3.
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]indazol-1-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]indazol-1-yl]pyridine-3-carboxylate has a molecular weight of 558.56 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 10 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]indazol-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 134248982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).