3,3-difluoro-N-[4-fluoro-3-(3-morpholin-4-ylimidazo[1,2-a]pyrimidin-7-yl)phenyl]pyrrolidine-1-carboxamide

C21H21F3N6O2 — CID 126571949

IUPAC3,3-difluoro-N-[4-fluoro-3-(3-morpholin-4-ylimidazo[1,2-a]pyrimidin-7-yl)phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc(F)c(-c2ccn3c(N4CCOCC4)cnc3n2)c1)N1CCC(F)(F)C1
InChIInChI=1S/C21H21F3N6O2/c22-16-2-1-14(26-20(31)29-6-4-21(23,24)13-29)11-15(16)17-3-5-30-18(12-25-19(30)27-17)28-7-9-32-10-8-28/h1-3,5,11-12H,4,6-10,13H2,(H,26,31)
InChIKeyAYIWCNYTIMNIGK-UHFFFAOYSA-N
MW446.43 g/mol
LogP3.24
Rot. Bonds3

About 3,3-difluoro-N-[4-fluoro-3-(3-morpholin-4-ylimidazo[1,2-a]pyrimidin-7-yl)phenyl]pyrrolidine-1-carboxamide

3,3-difluoro-N-[4-fluoro-3-(3-morpholin-4-ylimidazo[1,2-a]pyrimidin-7-yl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 126571949) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is 3,3-difluoro-N-[4-fluoro-3-(3-morpholin-4-ylimidazo[1,2-a]pyrimidin-7-yl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3,3-difluoro-N-[4-fluoro-3-(3-morpholin-4-ylimidazo[1,2-a]pyrimidin-7-yl)phenyl]pyrrolidine-1-carboxamide
PubChem CID126571949
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name3,3-difluoro-N-[4-fluoro-3-(3-morpholin-4-ylimidazo[1,2-a]pyrimidin-7-yl)phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc(F)c(-c2ccn3c(N4CCOCC4)cnc3n2)c1)N1CCC(F)(F)C1
InChIInChI=1S/C21H21F3N6O2/c22-16-2-1-14(26-20(31)29-6-4-21(23,24)13-29)11-15(16)17-3-5-30-18(12-25-19(30)27-17)28-7-9-32-10-8-28/h1-3,5,11-12H,4,6-10,13H2,(H,26,31)
InChIKeyAYIWCNYTIMNIGK-UHFFFAOYSA-N
XLogP3.24
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-[4-fluoro-3-(3-morpholin-4-ylimidazo[1,2-a]pyrimidin-7-yl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of 3,3-difluoro-N-[4-fluoro-3-(3-morpholin-4-ylimidazo[1,2-a]pyrimidin-7-yl)phenyl]pyrrolidine-1-carboxamide (CID 126571949) is 3,3-difluoro-N-[4-fluoro-3-(3-morpholin-4-ylimidazo[1,2-a]pyrimidin-7-yl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3,3-difluoro-N-[4-fluoro-3-(3-morpholin-4-ylimidazo[1,2-a]pyrimidin-7-yl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3,3-difluoro-N-[4-fluoro-3-(3-morpholin-4-ylimidazo[1,2-a]pyrimidin-7-yl)phenyl]pyrrolidine-1-carboxamide is O=C(Nc1ccc(F)c(-c2ccn3c(N4CCOCC4)cnc3n2)c1)N1CCC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-N-[4-fluoro-3-(3-morpholin-4-ylimidazo[1,2-a]pyrimidin-7-yl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is AYIWCNYTIMNIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c22-16-2-1-14(26-20(31)29-6-4-21(23,24)13-29)11-15(16)17-3-5-30-18(12-25-19(30)27-17)28-7-9-32-10-8-28/h1-3,5,11-12H,4,6-10,13H2,(H,26,31).
What are the key properties of 3,3-difluoro-N-[4-fluoro-3-(3-morpholin-4-ylimidazo[1,2-a]pyrimidin-7-yl)phenyl]pyrrolidine-1-carboxamide?
3,3-difluoro-N-[4-fluoro-3-(3-morpholin-4-ylimidazo[1,2-a]pyrimidin-7-yl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 446.43 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-[4-fluoro-3-(3-morpholin-4-ylimidazo[1,2-a]pyrimidin-7-yl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 126571949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).