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

C31H25FN6O2 — CID 146635224

IUPAC7-(dibenzylamino)-2-[2-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid
SMILESCn1cnnc1-c1ccc(-c2cc3c(C(=O)O)cnc(N(Cc4ccccc4)Cc4ccccc4)c3[nH]2)c(F)c1
InChIInChI=1S/C31H25FN6O2/c1-37-19-34-36-29(37)22-12-13-23(26(32)14-22)27-15-24-25(31(39)40)16-33-30(28(24)35-27)38(17-20-8-4-2-5-9-20)18-21-10-6-3-7-11-21/h2-16,19,35H,17-18H2,1H3,(H,39,40)
InChIKeyGWVCCWUKZZJDCH-UHFFFAOYSA-N
MW532.58 g/mol
LogP6.07
Rot. Bonds8

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

7-(dibenzylamino)-2-[2-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid (PubChem CID 146635224) has the molecular formula C31H25FN6O2 and a molecular weight of 532.58 g/mol. Its IUPAC name is 7-(dibenzylamino)-2-[2-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name7-(dibenzylamino)-2-[2-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid
PubChem CID146635224
Molecular FormulaC31H25FN6O2
Molecular Weight532.58 g/mol
Exact Mass532.20
IUPAC Name7-(dibenzylamino)-2-[2-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid
SMILESCn1cnnc1-c1ccc(-c2cc3c(C(=O)O)cnc(N(Cc4ccccc4)Cc4ccccc4)c3[nH]2)c(F)c1
InChIInChI=1S/C31H25FN6O2/c1-37-19-34-36-29(37)22-12-13-23(26(32)14-22)27-15-24-25(31(39)40)16-33-30(28(24)35-27)38(17-20-8-4-2-5-9-20)18-21-10-6-3-7-11-21/h2-16,19,35H,17-18H2,1H3,(H,39,40)
InChIKeyGWVCCWUKZZJDCH-UHFFFAOYSA-N
XLogP6.07
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.58
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(dibenzylamino)-2-[2-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid?
The IUPAC name of 7-(dibenzylamino)-2-[2-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid (CID 146635224) is 7-(dibenzylamino)-2-[2-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid.
What is the SMILES notation for 7-(dibenzylamino)-2-[2-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid?
The canonical SMILES for 7-(dibenzylamino)-2-[2-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid is Cn1cnnc1-c1ccc(-c2cc3c(C(=O)O)cnc(N(Cc4ccccc4)Cc4ccccc4)c3[nH]2)c(F)c1.
What is the InChIKey of 7-(dibenzylamino)-2-[2-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid?
The InChIKey is GWVCCWUKZZJDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN6O2/c1-37-19-34-36-29(37)22-12-13-23(26(32)14-22)27-15-24-25(31(39)40)16-33-30(28(24)35-27)38(17-20-8-4-2-5-9-20)18-21-10-6-3-7-11-21/h2-16,19,35H,17-18H2,1H3,(H,39,40).
What are the key properties of 7-(dibenzylamino)-2-[2-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid?
7-(dibenzylamino)-2-[2-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid has a molecular weight of 532.58 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dibenzylamino)-2-[2-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid is sourced from PubChem (CID 146635224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).