3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-propan-2-ylpyrrolo[3,2-b]pyridine-6-carboxamide

C22H18F3N5O2 — CID 162359344

IUPAC3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-propan-2-ylpyrrolo[3,2-b]pyridine-6-carboxamide
SMILESCC(C)NC(=O)c1cnc2c(-c3cccc(OC(F)F)c3)cn(-c3ncc(F)cn3)c2c1
InChIInChI=1S/C22H18F3N5O2/c1-12(2)29-20(31)14-7-18-19(26-8-14)17(11-30(18)22-27-9-15(23)10-28-22)13-4-3-5-16(6-13)32-21(24)25/h3-12,21H,1-2H3,(H,29,31)
InChIKeyFUISDCWBJVXRGS-UHFFFAOYSA-N
MW441.41 g/mol
LogP4.36
Rot. Bonds6

About 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-propan-2-ylpyrrolo[3,2-b]pyridine-6-carboxamide

3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-propan-2-ylpyrrolo[3,2-b]pyridine-6-carboxamide (PubChem CID 162359344) has the molecular formula C22H18F3N5O2 and a molecular weight of 441.41 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-propan-2-ylpyrrolo[3,2-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-propan-2-ylpyrrolo[3,2-b]pyridine-6-carboxamide
PubChem CID162359344
Molecular FormulaC22H18F3N5O2
Molecular Weight441.41 g/mol
Exact Mass441.14
IUPAC Name3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-propan-2-ylpyrrolo[3,2-b]pyridine-6-carboxamide
SMILESCC(C)NC(=O)c1cnc2c(-c3cccc(OC(F)F)c3)cn(-c3ncc(F)cn3)c2c1
InChIInChI=1S/C22H18F3N5O2/c1-12(2)29-20(31)14-7-18-19(26-8-14)17(11-30(18)22-27-9-15(23)10-28-22)13-4-3-5-16(6-13)32-21(24)25/h3-12,21H,1-2H3,(H,29,31)
InChIKeyFUISDCWBJVXRGS-UHFFFAOYSA-N
XLogP4.36
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-propan-2-ylpyrrolo[3,2-b]pyridine-6-carboxamide?
The IUPAC name of 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-propan-2-ylpyrrolo[3,2-b]pyridine-6-carboxamide (CID 162359344) is 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-propan-2-ylpyrrolo[3,2-b]pyridine-6-carboxamide.
What is the SMILES notation for 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-propan-2-ylpyrrolo[3,2-b]pyridine-6-carboxamide?
The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-propan-2-ylpyrrolo[3,2-b]pyridine-6-carboxamide is CC(C)NC(=O)c1cnc2c(-c3cccc(OC(F)F)c3)cn(-c3ncc(F)cn3)c2c1.
What is the InChIKey of 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-propan-2-ylpyrrolo[3,2-b]pyridine-6-carboxamide?
The InChIKey is FUISDCWBJVXRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O2/c1-12(2)29-20(31)14-7-18-19(26-8-14)17(11-30(18)22-27-9-15(23)10-28-22)13-4-3-5-16(6-13)32-21(24)25/h3-12,21H,1-2H3,(H,29,31).
What are the key properties of 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-propan-2-ylpyrrolo[3,2-b]pyridine-6-carboxamide?
3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-propan-2-ylpyrrolo[3,2-b]pyridine-6-carboxamide has a molecular weight of 441.41 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-propan-2-ylpyrrolo[3,2-b]pyridine-6-carboxamide is sourced from PubChem (CID 162359344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).