3-[4-[1-[3-[(3,3-difluoropiperidin-1-yl)methyl]-7-methyl-2H-indazol-6-yl]-3-methylbutoxy]phenyl]hex-4-ynoic acid

C31H37F2N3O3 — CID 90133329

IUPAC3-[4-[1-[3-[(3,3-difluoropiperidin-1-yl)methyl]-7-methyl-2H-indazol-6-yl]-3-methylbutoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OC(CC(C)C)c2ccc3c(CN4CCCC(F)(F)C4)[nH]nc3c2C)cc1
InChIInChI=1S/C31H37F2N3O3/c1-5-7-23(17-29(37)38)22-8-10-24(11-9-22)39-28(16-20(2)3)25-12-13-26-27(34-35-30(26)21(25)4)18-36-15-6-14-31(32,33)19-36/h8-13,20,23,28H,6,14-19H2,1-4H3,(H,34,35)(H,37,38)
InChIKeyBXQYKDDKXKURNN-UHFFFAOYSA-N
MW537.65 g/mol
LogP6.85
Rot. Bonds10

About 3-[4-[1-[3-[(3,3-difluoropiperidin-1-yl)methyl]-7-methyl-2H-indazol-6-yl]-3-methylbutoxy]phenyl]hex-4-ynoic acid

3-[4-[1-[3-[(3,3-difluoropiperidin-1-yl)methyl]-7-methyl-2H-indazol-6-yl]-3-methylbutoxy]phenyl]hex-4-ynoic acid (PubChem CID 90133329) has the molecular formula C31H37F2N3O3 and a molecular weight of 537.65 g/mol. Its IUPAC name is 3-[4-[1-[3-[(3,3-difluoropiperidin-1-yl)methyl]-7-methyl-2H-indazol-6-yl]-3-methylbutoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[1-[3-[(3,3-difluoropiperidin-1-yl)methyl]-7-methyl-2H-indazol-6-yl]-3-methylbutoxy]phenyl]hex-4-ynoic acid
PubChem CID90133329
Molecular FormulaC31H37F2N3O3
Molecular Weight537.65 g/mol
Exact Mass537.28
IUPAC Name3-[4-[1-[3-[(3,3-difluoropiperidin-1-yl)methyl]-7-methyl-2H-indazol-6-yl]-3-methylbutoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OC(CC(C)C)c2ccc3c(CN4CCCC(F)(F)C4)[nH]nc3c2C)cc1
InChIInChI=1S/C31H37F2N3O3/c1-5-7-23(17-29(37)38)22-8-10-24(11-9-22)39-28(16-20(2)3)25-12-13-26-27(34-35-30(26)21(25)4)18-36-15-6-14-31(32,33)19-36/h8-13,20,23,28H,6,14-19H2,1-4H3,(H,34,35)(H,37,38)
InChIKeyBXQYKDDKXKURNN-UHFFFAOYSA-N
XLogP6.85
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.65
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[3-[(3,3-difluoropiperidin-1-yl)methyl]-7-methyl-2H-indazol-6-yl]-3-methylbutoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[1-[3-[(3,3-difluoropiperidin-1-yl)methyl]-7-methyl-2H-indazol-6-yl]-3-methylbutoxy]phenyl]hex-4-ynoic acid (CID 90133329) is 3-[4-[1-[3-[(3,3-difluoropiperidin-1-yl)methyl]-7-methyl-2H-indazol-6-yl]-3-methylbutoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[1-[3-[(3,3-difluoropiperidin-1-yl)methyl]-7-methyl-2H-indazol-6-yl]-3-methylbutoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[1-[3-[(3,3-difluoropiperidin-1-yl)methyl]-7-methyl-2H-indazol-6-yl]-3-methylbutoxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OC(CC(C)C)c2ccc3c(CN4CCCC(F)(F)C4)[nH]nc3c2C)cc1.
What is the InChIKey of 3-[4-[1-[3-[(3,3-difluoropiperidin-1-yl)methyl]-7-methyl-2H-indazol-6-yl]-3-methylbutoxy]phenyl]hex-4-ynoic acid?
The InChIKey is BXQYKDDKXKURNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N3O3/c1-5-7-23(17-29(37)38)22-8-10-24(11-9-22)39-28(16-20(2)3)25-12-13-26-27(34-35-30(26)21(25)4)18-36-15-6-14-31(32,33)19-36/h8-13,20,23,28H,6,14-19H2,1-4H3,(H,34,35)(H,37,38).
What are the key properties of 3-[4-[1-[3-[(3,3-difluoropiperidin-1-yl)methyl]-7-methyl-2H-indazol-6-yl]-3-methylbutoxy]phenyl]hex-4-ynoic acid?
3-[4-[1-[3-[(3,3-difluoropiperidin-1-yl)methyl]-7-methyl-2H-indazol-6-yl]-3-methylbutoxy]phenyl]hex-4-ynoic acid has a molecular weight of 537.65 g/mol, XLogP of 6.85, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[3-[(3,3-difluoropiperidin-1-yl)methyl]-7-methyl-2H-indazol-6-yl]-3-methylbutoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 90133329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).