2-(2-chloro-6-fluorophenyl)-5-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine

C20H13ClF3N3O — CID 118729988

IUPAC2-(2-chloro-6-fluorophenyl)-5-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCc1cc(OC(F)F)ncc1-c1cnc2[nH]c(-c3c(F)cccc3Cl)cc2c1
InChIInChI=1S/C20H13ClF3N3O/c1-10-5-17(28-20(23)24)25-9-13(10)12-6-11-7-16(27-19(11)26-8-12)18-14(21)3-2-4-15(18)22/h2-9,20H,1H3,(H,26,27)
InChIKeyVPTVOGVSKWEKDN-UHFFFAOYSA-N
MW403.79 g/mol
LogP5.99
Rot. Bonds4

About 2-(2-chloro-6-fluorophenyl)-5-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine

2-(2-chloro-6-fluorophenyl)-5-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 118729988) has the molecular formula C20H13ClF3N3O and a molecular weight of 403.79 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-5-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-5-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID118729988
Molecular FormulaC20H13ClF3N3O
Molecular Weight403.79 g/mol
Exact Mass403.07
IUPAC Name2-(2-chloro-6-fluorophenyl)-5-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCc1cc(OC(F)F)ncc1-c1cnc2[nH]c(-c3c(F)cccc3Cl)cc2c1
InChIInChI=1S/C20H13ClF3N3O/c1-10-5-17(28-20(23)24)25-9-13(10)12-6-11-7-16(27-19(11)26-8-12)18-14(21)3-2-4-15(18)22/h2-9,20H,1H3,(H,26,27)
InChIKeyVPTVOGVSKWEKDN-UHFFFAOYSA-N
XLogP5.99
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.79
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-5-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-5-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine (CID 118729988) is 2-(2-chloro-6-fluorophenyl)-5-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-5-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-5-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine is Cc1cc(OC(F)F)ncc1-c1cnc2[nH]c(-c3c(F)cccc3Cl)cc2c1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-5-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is VPTVOGVSKWEKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N3O/c1-10-5-17(28-20(23)24)25-9-13(10)12-6-11-7-16(27-19(11)26-8-12)18-14(21)3-2-4-15(18)22/h2-9,20H,1H3,(H,26,27).
What are the key properties of 2-(2-chloro-6-fluorophenyl)-5-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine?
2-(2-chloro-6-fluorophenyl)-5-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 403.79 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-5-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 118729988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).