7-(dibenzylamino)-2-[2-fluoro-3-(2-methyltetrazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid

C30H24FN7O2 — CID 146635204

IUPAC7-(dibenzylamino)-2-[2-fluoro-3-(2-methyltetrazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid
SMILESCn1nnc(-c2cccc(-c3cc4c(C(=O)O)cnc(N(Cc5ccccc5)Cc5ccccc5)c4[nH]3)c2F)n1
InChIInChI=1S/C30H24FN7O2/c1-37-35-28(34-36-37)22-14-8-13-21(26(22)31)25-15-23-24(30(39)40)16-32-29(27(23)33-25)38(17-19-9-4-2-5-10-19)18-20-11-6-3-7-12-20/h2-16,33H,17-18H2,1H3,(H,39,40)
InChIKeyWXVNNEVOZIZFHY-UHFFFAOYSA-N
MW533.57 g/mol
LogP5.46
Rot. Bonds8

About 7-(dibenzylamino)-2-[2-fluoro-3-(2-methyltetrazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid

7-(dibenzylamino)-2-[2-fluoro-3-(2-methyltetrazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid (PubChem CID 146635204) has the molecular formula C30H24FN7O2 and a molecular weight of 533.57 g/mol. Its IUPAC name is 7-(dibenzylamino)-2-[2-fluoro-3-(2-methyltetrazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name7-(dibenzylamino)-2-[2-fluoro-3-(2-methyltetrazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid
PubChem CID146635204
Molecular FormulaC30H24FN7O2
Molecular Weight533.57 g/mol
Exact Mass533.20
IUPAC Name7-(dibenzylamino)-2-[2-fluoro-3-(2-methyltetrazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid
SMILESCn1nnc(-c2cccc(-c3cc4c(C(=O)O)cnc(N(Cc5ccccc5)Cc5ccccc5)c4[nH]3)c2F)n1
InChIInChI=1S/C30H24FN7O2/c1-37-35-28(34-36-37)22-14-8-13-21(26(22)31)25-15-23-24(30(39)40)16-32-29(27(23)33-25)38(17-19-9-4-2-5-10-19)18-20-11-6-3-7-12-20/h2-16,33H,17-18H2,1H3,(H,39,40)
InChIKeyWXVNNEVOZIZFHY-UHFFFAOYSA-N
XLogP5.46
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.57
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(dibenzylamino)-2-[2-fluoro-3-(2-methyltetrazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid?
The IUPAC name of 7-(dibenzylamino)-2-[2-fluoro-3-(2-methyltetrazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid (CID 146635204) is 7-(dibenzylamino)-2-[2-fluoro-3-(2-methyltetrazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid.
What is the SMILES notation for 7-(dibenzylamino)-2-[2-fluoro-3-(2-methyltetrazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid?
The canonical SMILES for 7-(dibenzylamino)-2-[2-fluoro-3-(2-methyltetrazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid is Cn1nnc(-c2cccc(-c3cc4c(C(=O)O)cnc(N(Cc5ccccc5)Cc5ccccc5)c4[nH]3)c2F)n1.
What is the InChIKey of 7-(dibenzylamino)-2-[2-fluoro-3-(2-methyltetrazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid?
The InChIKey is WXVNNEVOZIZFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FN7O2/c1-37-35-28(34-36-37)22-14-8-13-21(26(22)31)25-15-23-24(30(39)40)16-32-29(27(23)33-25)38(17-19-9-4-2-5-10-19)18-20-11-6-3-7-12-20/h2-16,33H,17-18H2,1H3,(H,39,40).
What are the key properties of 7-(dibenzylamino)-2-[2-fluoro-3-(2-methyltetrazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid?
7-(dibenzylamino)-2-[2-fluoro-3-(2-methyltetrazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid has a molecular weight of 533.57 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dibenzylamino)-2-[2-fluoro-3-(2-methyltetrazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid is sourced from PubChem (CID 146635204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).