ethane;2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-propan-2-ylbenzamide

C27H30FN3O2 — CID 145492430

IUPACethane;2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-propan-2-ylbenzamide
SMILESCC.COc1ccccc1-c1c[nH]c2ncc(-c3ccc(F)c(C(=O)N(C)C(C)C)c3)cc12
InChIInChI=1S/C25H24FN3O2.C2H6/c1-15(2)29(3)25(30)20-11-16(9-10-22(20)26)17-12-19-21(14-28-24(19)27-13-17)18-7-5-6-8-23(18)31-4;1-2/h5-15H,1-4H3,(H,27,28);1-2H3
InChIKeyUCZRBJATKUUAOM-UHFFFAOYSA-N
MW447.55 g/mol
LogP6.55
Rot. Bonds5

About ethane;2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-propan-2-ylbenzamide

ethane;2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-propan-2-ylbenzamide (PubChem CID 145492430) has the molecular formula C27H30FN3O2 and a molecular weight of 447.55 g/mol. Its IUPAC name is ethane;2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Nameethane;2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-propan-2-ylbenzamide
PubChem CID145492430
Molecular FormulaC27H30FN3O2
Molecular Weight447.55 g/mol
Exact Mass447.23
IUPAC Nameethane;2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-propan-2-ylbenzamide
SMILESCC.COc1ccccc1-c1c[nH]c2ncc(-c3ccc(F)c(C(=O)N(C)C(C)C)c3)cc12
InChIInChI=1S/C25H24FN3O2.C2H6/c1-15(2)29(3)25(30)20-11-16(9-10-22(20)26)17-12-19-21(14-28-24(19)27-13-17)18-7-5-6-8-23(18)31-4;1-2/h5-15H,1-4H3,(H,27,28);1-2H3
InChIKeyUCZRBJATKUUAOM-UHFFFAOYSA-N
XLogP6.55
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-propan-2-ylbenzamide?
The IUPAC name of ethane;2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-propan-2-ylbenzamide (CID 145492430) is ethane;2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for ethane;2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for ethane;2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-propan-2-ylbenzamide is CC.COc1ccccc1-c1c[nH]c2ncc(-c3ccc(F)c(C(=O)N(C)C(C)C)c3)cc12.
What is the InChIKey of ethane;2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-propan-2-ylbenzamide?
The InChIKey is UCZRBJATKUUAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2.C2H6/c1-15(2)29(3)25(30)20-11-16(9-10-22(20)26)17-12-19-21(14-28-24(19)27-13-17)18-7-5-6-8-23(18)31-4;1-2/h5-15H,1-4H3,(H,27,28);1-2H3.
What are the key properties of ethane;2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-propan-2-ylbenzamide?
ethane;2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-propan-2-ylbenzamide has a molecular weight of 447.55 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 145492430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).