4-[[6-(5-chloro-2-fluorophenyl)-3-[3-(dimethylamino)propoxy]pyridazin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

C23H22ClFN6O3 — CID 175604660

IUPAC4-[[6-(5-chloro-2-fluorophenyl)-3-[3-(dimethylamino)propoxy]pyridazin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESCN(C)CCCOc1nnc(-c2cc(Cl)ccc2F)cc1Nc1ccnc2[nH]c(C(=O)O)cc12
InChIInChI=1S/C23H22ClFN6O3/c1-31(2)8-3-9-34-22-19(12-18(29-30-22)14-10-13(24)4-5-16(14)25)27-17-6-7-26-21-15(17)11-20(28-21)23(32)33/h4-7,10-12H,3,8-9H2,1-2H3,(H,32,33)(H2,26,27,28,29)
InChIKeyOWFBFDYHVJESCI-UHFFFAOYSA-N
MW484.92 g/mol
LogP4.58
Rot. Bonds9

About 4-[[6-(5-chloro-2-fluorophenyl)-3-[3-(dimethylamino)propoxy]pyridazin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

4-[[6-(5-chloro-2-fluorophenyl)-3-[3-(dimethylamino)propoxy]pyridazin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid (PubChem CID 175604660) has the molecular formula C23H22ClFN6O3 and a molecular weight of 484.92 g/mol. Its IUPAC name is 4-[[6-(5-chloro-2-fluorophenyl)-3-[3-(dimethylamino)propoxy]pyridazin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[6-(5-chloro-2-fluorophenyl)-3-[3-(dimethylamino)propoxy]pyridazin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
PubChem CID175604660
Molecular FormulaC23H22ClFN6O3
Molecular Weight484.92 g/mol
Exact Mass484.14
IUPAC Name4-[[6-(5-chloro-2-fluorophenyl)-3-[3-(dimethylamino)propoxy]pyridazin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESCN(C)CCCOc1nnc(-c2cc(Cl)ccc2F)cc1Nc1ccnc2[nH]c(C(=O)O)cc12
InChIInChI=1S/C23H22ClFN6O3/c1-31(2)8-3-9-34-22-19(12-18(29-30-22)14-10-13(24)4-5-16(14)25)27-17-6-7-26-21-15(17)11-20(28-21)23(32)33/h4-7,10-12H,3,8-9H2,1-2H3,(H,32,33)(H2,26,27,28,29)
InChIKeyOWFBFDYHVJESCI-UHFFFAOYSA-N
XLogP4.58
TPSA116.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.92
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(5-chloro-2-fluorophenyl)-3-[3-(dimethylamino)propoxy]pyridazin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 4-[[6-(5-chloro-2-fluorophenyl)-3-[3-(dimethylamino)propoxy]pyridazin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid (CID 175604660) is 4-[[6-(5-chloro-2-fluorophenyl)-3-[3-(dimethylamino)propoxy]pyridazin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[[6-(5-chloro-2-fluorophenyl)-3-[3-(dimethylamino)propoxy]pyridazin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[[6-(5-chloro-2-fluorophenyl)-3-[3-(dimethylamino)propoxy]pyridazin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid is CN(C)CCCOc1nnc(-c2cc(Cl)ccc2F)cc1Nc1ccnc2[nH]c(C(=O)O)cc12.
What is the InChIKey of 4-[[6-(5-chloro-2-fluorophenyl)-3-[3-(dimethylamino)propoxy]pyridazin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is OWFBFDYHVJESCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O3/c1-31(2)8-3-9-34-22-19(12-18(29-30-22)14-10-13(24)4-5-16(14)25)27-17-6-7-26-21-15(17)11-20(28-21)23(32)33/h4-7,10-12H,3,8-9H2,1-2H3,(H,32,33)(H2,26,27,28,29).
What are the key properties of 4-[[6-(5-chloro-2-fluorophenyl)-3-[3-(dimethylamino)propoxy]pyridazin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
4-[[6-(5-chloro-2-fluorophenyl)-3-[3-(dimethylamino)propoxy]pyridazin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 484.92 g/mol, XLogP of 4.58, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(5-chloro-2-fluorophenyl)-3-[3-(dimethylamino)propoxy]pyridazin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 175604660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).