3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(4-methylpiperazin-1-yl)benzamide

C28H30FN5O2 — CID 25061317

IUPAC3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(4-methylpiperazin-1-yl)benzamide
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(N4CCN(C)CC4)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C28H30FN5O2/c1-32(2)28(35)22-13-18(15-24(29)26(22)34-11-9-33(3)10-12-34)19-14-21-23(17-31-27(21)30-16-19)20-7-5-6-8-25(20)36-4/h5-8,13-17H,9-12H2,1-4H3,(H,30,31)
InChIKeyWCZSSPZOZAXBLE-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.50
Rot. Bonds5

About 3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(4-methylpiperazin-1-yl)benzamide

3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(4-methylpiperazin-1-yl)benzamide (PubChem CID 25061317) has the molecular formula C28H30FN5O2 and a molecular weight of 487.58 g/mol. Its IUPAC name is 3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound Name3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(4-methylpiperazin-1-yl)benzamide
PubChem CID25061317
Molecular FormulaC28H30FN5O2
Molecular Weight487.58 g/mol
Exact Mass487.24
IUPAC Name3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(4-methylpiperazin-1-yl)benzamide
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(N4CCN(C)CC4)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C28H30FN5O2/c1-32(2)28(35)22-13-18(15-24(29)26(22)34-11-9-33(3)10-12-34)19-14-21-23(17-31-27(21)30-16-19)20-7-5-6-8-25(20)36-4/h5-8,13-17H,9-12H2,1-4H3,(H,30,31)
InChIKeyWCZSSPZOZAXBLE-UHFFFAOYSA-N
XLogP4.50
TPSA64.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(4-methylpiperazin-1-yl)benzamide 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 3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of 3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(4-methylpiperazin-1-yl)benzamide (CID 25061317) is 3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for 3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for 3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(4-methylpiperazin-1-yl)benzamide is COc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(N4CCN(C)CC4)c(C(=O)N(C)C)c3)cc12.
What is the InChIKey of 3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is WCZSSPZOZAXBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O2/c1-32(2)28(35)22-13-18(15-24(29)26(22)34-11-9-33(3)10-12-34)19-14-21-23(17-31-27(21)30-16-19)20-7-5-6-8-25(20)36-4/h5-8,13-17H,9-12H2,1-4H3,(H,30,31).
What are the key properties of 3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(4-methylpiperazin-1-yl)benzamide?
3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 487.58 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 25061317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).