5-[5-[1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]-2-pyridinyl]-5-oxopentanoic acid

C31H32F3N3O4 — CID 147134865

IUPAC5-[5-[1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]-2-pyridinyl]-5-oxopentanoic acid
SMILESCOc1c(-c2ccc(C(F)(F)F)cc2C)ccc2c1cnn2C(CC(C)C)c1ccc(C(=O)CCCC(=O)O)nc1
InChIInChI=1S/C31H32F3N3O4/c1-18(2)14-27(20-8-12-25(35-16-20)28(38)6-5-7-29(39)40)37-26-13-11-23(30(41-4)24(26)17-36-37)22-10-9-21(15-19(22)3)31(32,33)34/h8-13,15-18,27H,5-7,14H2,1-4H3,(H,39,40)
InChIKeyBQYQZSCPNRMUJS-UHFFFAOYSA-N
MW567.61 g/mol
LogP7.51
Rot. Bonds11

About 5-[5-[1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]-2-pyridinyl]-5-oxopentanoic acid

5-[5-[1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]-2-pyridinyl]-5-oxopentanoic acid (PubChem CID 147134865) has the molecular formula C31H32F3N3O4 and a molecular weight of 567.61 g/mol. Its IUPAC name is 5-[5-[1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]-2-pyridinyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[5-[1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]-2-pyridinyl]-5-oxopentanoic acid
PubChem CID147134865
Molecular FormulaC31H32F3N3O4
Molecular Weight567.61 g/mol
Exact Mass567.23
IUPAC Name5-[5-[1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]-2-pyridinyl]-5-oxopentanoic acid
SMILESCOc1c(-c2ccc(C(F)(F)F)cc2C)ccc2c1cnn2C(CC(C)C)c1ccc(C(=O)CCCC(=O)O)nc1
InChIInChI=1S/C31H32F3N3O4/c1-18(2)14-27(20-8-12-25(35-16-20)28(38)6-5-7-29(39)40)37-26-13-11-23(30(41-4)24(26)17-36-37)22-10-9-21(15-19(22)3)31(32,33)34/h8-13,15-18,27H,5-7,14H2,1-4H3,(H,39,40)
InChIKeyBQYQZSCPNRMUJS-UHFFFAOYSA-N
XLogP7.51
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.61
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]-2-pyridinyl]-5-oxopentanoic acid?
The IUPAC name of 5-[5-[1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]-2-pyridinyl]-5-oxopentanoic acid (CID 147134865) is 5-[5-[1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]-2-pyridinyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[5-[1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]-2-pyridinyl]-5-oxopentanoic acid?
The canonical SMILES for 5-[5-[1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]-2-pyridinyl]-5-oxopentanoic acid is COc1c(-c2ccc(C(F)(F)F)cc2C)ccc2c1cnn2C(CC(C)C)c1ccc(C(=O)CCCC(=O)O)nc1.
What is the InChIKey of 5-[5-[1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]-2-pyridinyl]-5-oxopentanoic acid?
The InChIKey is BQYQZSCPNRMUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N3O4/c1-18(2)14-27(20-8-12-25(35-16-20)28(38)6-5-7-29(39)40)37-26-13-11-23(30(41-4)24(26)17-36-37)22-10-9-21(15-19(22)3)31(32,33)34/h8-13,15-18,27H,5-7,14H2,1-4H3,(H,39,40).
What are the key properties of 5-[5-[1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]-2-pyridinyl]-5-oxopentanoic acid?
5-[5-[1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]-2-pyridinyl]-5-oxopentanoic acid has a molecular weight of 567.61 g/mol, XLogP of 7.51, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]-2-pyridinyl]-5-oxopentanoic acid is sourced from PubChem (CID 147134865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).