3-[4-chloro-3-fluoro-2-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4-dimethylphenol

C20H16ClFN4O — CID 176732958

IUPAC3-[4-chloro-3-fluoro-2-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4-dimethylphenol
SMILESCc1ncc(-c2[nH]c3ncc(-c4c(C)ccc(O)c4C)c(Cl)c3c2F)cn1
InChIInChI=1S/C20H16ClFN4O/c1-9-4-5-14(27)10(2)15(9)13-8-25-20-16(17(13)21)18(22)19(26-20)12-6-23-11(3)24-7-12/h4-8,27H,1-3H3,(H,25,26)
InChIKeyMSNMPTUBQBRVCD-UHFFFAOYSA-N
MW382.83 g/mol
LogP5.11
Rot. Bonds2

About 3-[4-chloro-3-fluoro-2-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4-dimethylphenol

3-[4-chloro-3-fluoro-2-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4-dimethylphenol (PubChem CID 176732958) has the molecular formula C20H16ClFN4O and a molecular weight of 382.83 g/mol. Its IUPAC name is 3-[4-chloro-3-fluoro-2-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4-dimethylphenol.

Molecular Properties

Compound Name3-[4-chloro-3-fluoro-2-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4-dimethylphenol
PubChem CID176732958
Molecular FormulaC20H16ClFN4O
Molecular Weight382.83 g/mol
Exact Mass382.10
IUPAC Name3-[4-chloro-3-fluoro-2-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4-dimethylphenol
SMILESCc1ncc(-c2[nH]c3ncc(-c4c(C)ccc(O)c4C)c(Cl)c3c2F)cn1
InChIInChI=1S/C20H16ClFN4O/c1-9-4-5-14(27)10(2)15(9)13-8-25-20-16(17(13)21)18(22)19(26-20)12-6-23-11(3)24-7-12/h4-8,27H,1-3H3,(H,25,26)
InChIKeyMSNMPTUBQBRVCD-UHFFFAOYSA-N
XLogP5.11
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.83
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-fluoro-2-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4-dimethylphenol?
The IUPAC name of 3-[4-chloro-3-fluoro-2-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4-dimethylphenol (CID 176732958) is 3-[4-chloro-3-fluoro-2-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4-dimethylphenol.
What is the SMILES notation for 3-[4-chloro-3-fluoro-2-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4-dimethylphenol?
The canonical SMILES for 3-[4-chloro-3-fluoro-2-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4-dimethylphenol is Cc1ncc(-c2[nH]c3ncc(-c4c(C)ccc(O)c4C)c(Cl)c3c2F)cn1.
What is the InChIKey of 3-[4-chloro-3-fluoro-2-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4-dimethylphenol?
The InChIKey is MSNMPTUBQBRVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O/c1-9-4-5-14(27)10(2)15(9)13-8-25-20-16(17(13)21)18(22)19(26-20)12-6-23-11(3)24-7-12/h4-8,27H,1-3H3,(H,25,26).
What are the key properties of 3-[4-chloro-3-fluoro-2-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4-dimethylphenol?
3-[4-chloro-3-fluoro-2-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4-dimethylphenol has a molecular weight of 382.83 g/mol, XLogP of 5.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-fluoro-2-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4-dimethylphenol is sourced from PubChem (CID 176732958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).