5-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide

C22H18ClFN4O2 — CID 25123908

IUPAC5-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide
SMILESCOc1ccc(F)cc1-c1c[nH]c2ncc(-c3cncc(C(=O)N(C)C)c3)c(Cl)c12
InChIInChI=1S/C22H18ClFN4O2/c1-28(2)22(29)13-6-12(8-25-9-13)16-10-26-21-19(20(16)23)17(11-27-21)15-7-14(24)4-5-18(15)30-3/h4-11H,1-3H3,(H,26,27)
InChIKeyXLXCFNXJICMRNY-UHFFFAOYSA-N
MW424.86 g/mol
LogP4.79
Rot. Bonds4

About 5-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide

5-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 25123908) has the molecular formula C22H18ClFN4O2 and a molecular weight of 424.86 g/mol. Its IUPAC name is 5-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide
PubChem CID25123908
Molecular FormulaC22H18ClFN4O2
Molecular Weight424.86 g/mol
Exact Mass424.11
IUPAC Name5-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide
SMILESCOc1ccc(F)cc1-c1c[nH]c2ncc(-c3cncc(C(=O)N(C)C)c3)c(Cl)c12
InChIInChI=1S/C22H18ClFN4O2/c1-28(2)22(29)13-6-12(8-25-9-13)16-10-26-21-19(20(16)23)17(11-27-21)15-7-14(24)4-5-18(15)30-3/h4-11H,1-3H3,(H,26,27)
InChIKeyXLXCFNXJICMRNY-UHFFFAOYSA-N
XLogP4.79
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.86
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide?
The IUPAC name of 5-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide (CID 25123908) is 5-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 5-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide?
The canonical SMILES for 5-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide is COc1ccc(F)cc1-c1c[nH]c2ncc(-c3cncc(C(=O)N(C)C)c3)c(Cl)c12.
What is the InChIKey of 5-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide?
The InChIKey is XLXCFNXJICMRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O2/c1-28(2)22(29)13-6-12(8-25-9-13)16-10-26-21-19(20(16)23)17(11-27-21)15-7-14(24)4-5-18(15)30-3/h4-11H,1-3H3,(H,26,27).
What are the key properties of 5-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide?
5-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 424.86 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 25123908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).