3-[5-[3-(difluoromethyl)phenyl]-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid

C22H21F2N3O2 — CID 146521844

IUPAC3-[5-[3-(difluoromethyl)phenyl]-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
SMILESCC(C)c1c(CCC(=O)O)c2cc3[nH]ncc3cc2n1-c1cccc(C(F)F)c1
InChIInChI=1S/C22H21F2N3O2/c1-12(2)21-16(6-7-20(28)29)17-10-18-14(11-25-26-18)9-19(17)27(21)15-5-3-4-13(8-15)22(23)24/h3-5,8-12,22H,6-7H2,1-2H3,(H,25,26)(H,28,29)
InChIKeyCXYDZVCWDNUPDL-UHFFFAOYSA-N
MW397.43 g/mol
LogP5.59
Rot. Bonds6

About 3-[5-[3-(difluoromethyl)phenyl]-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid

3-[5-[3-(difluoromethyl)phenyl]-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid (PubChem CID 146521844) has the molecular formula C22H21F2N3O2 and a molecular weight of 397.43 g/mol. Its IUPAC name is 3-[5-[3-(difluoromethyl)phenyl]-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[3-(difluoromethyl)phenyl]-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
PubChem CID146521844
Molecular FormulaC22H21F2N3O2
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name3-[5-[3-(difluoromethyl)phenyl]-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
SMILESCC(C)c1c(CCC(=O)O)c2cc3[nH]ncc3cc2n1-c1cccc(C(F)F)c1
InChIInChI=1S/C22H21F2N3O2/c1-12(2)21-16(6-7-20(28)29)17-10-18-14(11-25-26-18)9-19(17)27(21)15-5-3-4-13(8-15)22(23)24/h3-5,8-12,22H,6-7H2,1-2H3,(H,25,26)(H,28,29)
InChIKeyCXYDZVCWDNUPDL-UHFFFAOYSA-N
XLogP5.59
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.43
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(difluoromethyl)phenyl]-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
The IUPAC name of 3-[5-[3-(difluoromethyl)phenyl]-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid (CID 146521844) is 3-[5-[3-(difluoromethyl)phenyl]-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid.
What is the SMILES notation for 3-[5-[3-(difluoromethyl)phenyl]-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
The canonical SMILES for 3-[5-[3-(difluoromethyl)phenyl]-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid is CC(C)c1c(CCC(=O)O)c2cc3[nH]ncc3cc2n1-c1cccc(C(F)F)c1.
What is the InChIKey of 3-[5-[3-(difluoromethyl)phenyl]-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
The InChIKey is CXYDZVCWDNUPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O2/c1-12(2)21-16(6-7-20(28)29)17-10-18-14(11-25-26-18)9-19(17)27(21)15-5-3-4-13(8-15)22(23)24/h3-5,8-12,22H,6-7H2,1-2H3,(H,25,26)(H,28,29).
What are the key properties of 3-[5-[3-(difluoromethyl)phenyl]-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
3-[5-[3-(difluoromethyl)phenyl]-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid has a molecular weight of 397.43 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-(difluoromethyl)phenyl]-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid is sourced from PubChem (CID 146521844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).