2-[7-(3,4-difluorophenoxy)-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4,5,6-tetrahydroindazol-7-yl]propan-2-ol

C27H27F2N3O4 — CID 123547446

IUPAC2-[7-(3,4-difluorophenoxy)-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4,5,6-tetrahydroindazol-7-yl]propan-2-ol
SMILESCOc1cc(-c2n[nH]c3c2CCCC3(Oc2ccc(F)c(F)c2)C(C)(C)O)ccc1-c1cnc(C)o1
InChIInChI=1S/C27H27F2N3O4/c1-15-30-14-23(35-15)18-9-7-16(12-22(18)34-4)24-19-6-5-11-27(26(2,3)33,25(19)32-31-24)36-17-8-10-20(28)21(29)13-17/h7-10,12-14,33H,5-6,11H2,1-4H3,(H,31,32)
InChIKeyPGWTYCBUVNYLSH-UHFFFAOYSA-N
MW495.53 g/mol
LogP5.71
Rot. Bonds6

About 2-[7-(3,4-difluorophenoxy)-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4,5,6-tetrahydroindazol-7-yl]propan-2-ol

2-[7-(3,4-difluorophenoxy)-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4,5,6-tetrahydroindazol-7-yl]propan-2-ol (PubChem CID 123547446) has the molecular formula C27H27F2N3O4 and a molecular weight of 495.53 g/mol. Its IUPAC name is 2-[7-(3,4-difluorophenoxy)-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4,5,6-tetrahydroindazol-7-yl]propan-2-ol.

Molecular Properties

Compound Name2-[7-(3,4-difluorophenoxy)-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4,5,6-tetrahydroindazol-7-yl]propan-2-ol
PubChem CID123547446
Molecular FormulaC27H27F2N3O4
Molecular Weight495.53 g/mol
Exact Mass495.20
IUPAC Name2-[7-(3,4-difluorophenoxy)-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4,5,6-tetrahydroindazol-7-yl]propan-2-ol
SMILESCOc1cc(-c2n[nH]c3c2CCCC3(Oc2ccc(F)c(F)c2)C(C)(C)O)ccc1-c1cnc(C)o1
InChIInChI=1S/C27H27F2N3O4/c1-15-30-14-23(35-15)18-9-7-16(12-22(18)34-4)24-19-6-5-11-27(26(2,3)33,25(19)32-31-24)36-17-8-10-20(28)21(29)13-17/h7-10,12-14,33H,5-6,11H2,1-4H3,(H,31,32)
InChIKeyPGWTYCBUVNYLSH-UHFFFAOYSA-N
XLogP5.71
TPSA93.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.53
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[7-(3,4-difluorophenoxy)-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4,5,6-tetrahydroindazol-7-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(3,4-difluorophenoxy)-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4,5,6-tetrahydroindazol-7-yl]propan-2-ol?
The IUPAC name of 2-[7-(3,4-difluorophenoxy)-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4,5,6-tetrahydroindazol-7-yl]propan-2-ol (CID 123547446) is 2-[7-(3,4-difluorophenoxy)-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4,5,6-tetrahydroindazol-7-yl]propan-2-ol.
What is the SMILES notation for 2-[7-(3,4-difluorophenoxy)-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4,5,6-tetrahydroindazol-7-yl]propan-2-ol?
The canonical SMILES for 2-[7-(3,4-difluorophenoxy)-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4,5,6-tetrahydroindazol-7-yl]propan-2-ol is COc1cc(-c2n[nH]c3c2CCCC3(Oc2ccc(F)c(F)c2)C(C)(C)O)ccc1-c1cnc(C)o1.
What is the InChIKey of 2-[7-(3,4-difluorophenoxy)-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4,5,6-tetrahydroindazol-7-yl]propan-2-ol?
The InChIKey is PGWTYCBUVNYLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O4/c1-15-30-14-23(35-15)18-9-7-16(12-22(18)34-4)24-19-6-5-11-27(26(2,3)33,25(19)32-31-24)36-17-8-10-20(28)21(29)13-17/h7-10,12-14,33H,5-6,11H2,1-4H3,(H,31,32).
What are the key properties of 2-[7-(3,4-difluorophenoxy)-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4,5,6-tetrahydroindazol-7-yl]propan-2-ol?
2-[7-(3,4-difluorophenoxy)-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4,5,6-tetrahydroindazol-7-yl]propan-2-ol has a molecular weight of 495.53 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3,4-difluorophenoxy)-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4,5,6-tetrahydroindazol-7-yl]propan-2-ol is sourced from PubChem (CID 123547446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).