3-[3-(difluoromethoxy)phenyl]-N-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide

C25H23F3N6O3 — CID 162358859

IUPAC3-[3-(difluoromethoxy)phenyl]-N-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide
SMILESCN(C)[C@H]1COC[C@@H]1NC(=O)c1cnc2c(-c3cccc(OC(F)F)c3)cn(-c3ncc(F)cn3)c2c1
InChIInChI=1S/C25H23F3N6O3/c1-33(2)21-13-36-12-19(21)32-23(35)15-7-20-22(29-8-15)18(11-34(20)25-30-9-16(26)10-31-25)14-4-3-5-17(6-14)37-24(27)28/h3-11,19,21,24H,12-13H2,1-2H3,(H,32,35)/t19-,21-/m0/s1
InChIKeyDKUMZPJNVZQYCP-FPOVZHCZSA-N
MW512.49 g/mol
LogP3.28
Rot. Bonds7

About 3-[3-(difluoromethoxy)phenyl]-N-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide

3-[3-(difluoromethoxy)phenyl]-N-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide (PubChem CID 162358859) has the molecular formula C25H23F3N6O3 and a molecular weight of 512.49 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-N-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)phenyl]-N-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide
PubChem CID162358859
Molecular FormulaC25H23F3N6O3
Molecular Weight512.49 g/mol
Exact Mass512.18
IUPAC Name3-[3-(difluoromethoxy)phenyl]-N-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide
SMILESCN(C)[C@H]1COC[C@@H]1NC(=O)c1cnc2c(-c3cccc(OC(F)F)c3)cn(-c3ncc(F)cn3)c2c1
InChIInChI=1S/C25H23F3N6O3/c1-33(2)21-13-36-12-19(21)32-23(35)15-7-20-22(29-8-15)18(11-34(20)25-30-9-16(26)10-31-25)14-4-3-5-17(6-14)37-24(27)28/h3-11,19,21,24H,12-13H2,1-2H3,(H,32,35)/t19-,21-/m0/s1
InChIKeyDKUMZPJNVZQYCP-FPOVZHCZSA-N
XLogP3.28
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)phenyl]-N-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide?
The IUPAC name of 3-[3-(difluoromethoxy)phenyl]-N-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide (CID 162358859) is 3-[3-(difluoromethoxy)phenyl]-N-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide.
What is the SMILES notation for 3-[3-(difluoromethoxy)phenyl]-N-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide?
The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-N-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide is CN(C)[C@H]1COC[C@@H]1NC(=O)c1cnc2c(-c3cccc(OC(F)F)c3)cn(-c3ncc(F)cn3)c2c1.
What is the InChIKey of 3-[3-(difluoromethoxy)phenyl]-N-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide?
The InChIKey is DKUMZPJNVZQYCP-FPOVZHCZSA-N. The full InChI is InChI=1S/C25H23F3N6O3/c1-33(2)21-13-36-12-19(21)32-23(35)15-7-20-22(29-8-15)18(11-34(20)25-30-9-16(26)10-31-25)14-4-3-5-17(6-14)37-24(27)28/h3-11,19,21,24H,12-13H2,1-2H3,(H,32,35)/t19-,21-/m0/s1.
What are the key properties of 3-[3-(difluoromethoxy)phenyl]-N-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide?
3-[3-(difluoromethoxy)phenyl]-N-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide has a molecular weight of 512.49 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)phenyl]-N-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide is sourced from PubChem (CID 162358859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).