2-[2-(dimethylamino)ethyl-methylamino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide

C28H32FN5O2 — CID 25061061

IUPAC2-[2-(dimethylamino)ethyl-methylamino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(N(C)CCN(C)C)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C28H32FN5O2/c1-32(2)11-12-34(5)26-22(28(35)33(3)4)13-18(15-24(26)29)19-14-21-23(17-31-27(21)30-16-19)20-9-7-8-10-25(20)36-6/h7-10,13-17H,11-12H2,1-6H3,(H,30,31)
InChIKeyKGMZNQYHGAWERC-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.74
Rot. Bonds8

About 2-[2-(dimethylamino)ethyl-methylamino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide

2-[2-(dimethylamino)ethyl-methylamino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide (PubChem CID 25061061) has the molecular formula C28H32FN5O2 and a molecular weight of 489.60 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl-methylamino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl-methylamino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
PubChem CID25061061
Molecular FormulaC28H32FN5O2
Molecular Weight489.60 g/mol
Exact Mass489.25
IUPAC Name2-[2-(dimethylamino)ethyl-methylamino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(N(C)CCN(C)C)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C28H32FN5O2/c1-32(2)11-12-34(5)26-22(28(35)33(3)4)13-18(15-24(26)29)19-14-21-23(17-31-27(21)30-16-19)20-9-7-8-10-25(20)36-6/h7-10,13-17H,11-12H2,1-6H3,(H,30,31)
InChIKeyKGMZNQYHGAWERC-UHFFFAOYSA-N
XLogP4.74
TPSA64.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl-methylamino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The IUPAC name of 2-[2-(dimethylamino)ethyl-methylamino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide (CID 25061061) is 2-[2-(dimethylamino)ethyl-methylamino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl-methylamino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-[2-(dimethylamino)ethyl-methylamino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide is COc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(N(C)CCN(C)C)c(C(=O)N(C)C)c3)cc12.
What is the InChIKey of 2-[2-(dimethylamino)ethyl-methylamino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The InChIKey is KGMZNQYHGAWERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O2/c1-32(2)11-12-34(5)26-22(28(35)33(3)4)13-18(15-24(26)29)19-14-21-23(17-31-27(21)30-16-19)20-9-7-8-10-25(20)36-6/h7-10,13-17H,11-12H2,1-6H3,(H,30,31).
What are the key properties of 2-[2-(dimethylamino)ethyl-methylamino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
2-[2-(dimethylamino)ethyl-methylamino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide has a molecular weight of 489.60 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl-methylamino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 25061061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).