5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine

C26H23ClFN5O — CID 58259346

IUPAC5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine
SMILESCOc1ccc(Cn2nc(NCc3ccc(F)cc3)cc2Cc2c[nH]c3ncc(Cl)cc23)cc1
InChIInChI=1S/C26H23ClFN5O/c1-34-23-8-4-18(5-9-23)16-33-22(10-19-14-30-26-24(19)11-20(27)15-31-26)12-25(32-33)29-13-17-2-6-21(28)7-3-17/h2-9,11-12,14-15H,10,13,16H2,1H3,(H,29,32)(H,30,31)
InChIKeyBBBNHFFJGKQVAP-UHFFFAOYSA-N
MW475.96 g/mol
LogP5.81
Rot. Bonds8

About 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine

5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine (PubChem CID 58259346) has the molecular formula C26H23ClFN5O and a molecular weight of 475.96 g/mol. Its IUPAC name is 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine.

Molecular Properties

Compound Name5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine
PubChem CID58259346
Molecular FormulaC26H23ClFN5O
Molecular Weight475.96 g/mol
Exact Mass475.16
IUPAC Name5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine
SMILESCOc1ccc(Cn2nc(NCc3ccc(F)cc3)cc2Cc2c[nH]c3ncc(Cl)cc23)cc1
InChIInChI=1S/C26H23ClFN5O/c1-34-23-8-4-18(5-9-23)16-33-22(10-19-14-30-26-24(19)11-20(27)15-31-26)12-25(32-33)29-13-17-2-6-21(28)7-3-17/h2-9,11-12,14-15H,10,13,16H2,1H3,(H,29,32)(H,30,31)
InChIKeyBBBNHFFJGKQVAP-UHFFFAOYSA-N
XLogP5.81
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.96
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine?
The IUPAC name of 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine (CID 58259346) is 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine.
What is the SMILES notation for 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine?
The canonical SMILES for 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine is COc1ccc(Cn2nc(NCc3ccc(F)cc3)cc2Cc2c[nH]c3ncc(Cl)cc23)cc1.
What is the InChIKey of 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine?
The InChIKey is BBBNHFFJGKQVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN5O/c1-34-23-8-4-18(5-9-23)16-33-22(10-19-14-30-26-24(19)11-20(27)15-31-26)12-25(32-33)29-13-17-2-6-21(28)7-3-17/h2-9,11-12,14-15H,10,13,16H2,1H3,(H,29,32)(H,30,31).
What are the key properties of 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine?
5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine has a molecular weight of 475.96 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine is sourced from PubChem (CID 58259346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).