N-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-3,3-difluoropyrrolidine-1-carboxamide

C22H16ClF3N6O — CID 155549472

IUPACN-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-3,3-difluoropyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc(F)c(-c2nc3ncc(-c4ccccc4Cl)cn3n2)c1)N1CCC(F)(F)C1
InChIInChI=1S/C22H16ClF3N6O/c23-17-4-2-1-3-15(17)13-10-27-20-29-19(30-32(20)11-13)16-9-14(5-6-18(16)24)28-21(33)31-8-7-22(25,26)12-31/h1-6,9-11H,7-8,12H2,(H,28,33)
InChIKeyPONJYOLSHCZWJK-UHFFFAOYSA-N
MW472.86 g/mol
LogP5.12
Rot. Bonds3

About N-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-3,3-difluoropyrrolidine-1-carboxamide

N-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-3,3-difluoropyrrolidine-1-carboxamide (PubChem CID 155549472) has the molecular formula C22H16ClF3N6O and a molecular weight of 472.86 g/mol. Its IUPAC name is N-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-3,3-difluoropyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-3,3-difluoropyrrolidine-1-carboxamide
PubChem CID155549472
Molecular FormulaC22H16ClF3N6O
Molecular Weight472.86 g/mol
Exact Mass472.10
IUPAC NameN-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-3,3-difluoropyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc(F)c(-c2nc3ncc(-c4ccccc4Cl)cn3n2)c1)N1CCC(F)(F)C1
InChIInChI=1S/C22H16ClF3N6O/c23-17-4-2-1-3-15(17)13-10-27-20-29-19(30-32(20)11-13)16-9-14(5-6-18(16)24)28-21(33)31-8-7-22(25,26)12-31/h1-6,9-11H,7-8,12H2,(H,28,33)
InChIKeyPONJYOLSHCZWJK-UHFFFAOYSA-N
XLogP5.12
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.86
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-3,3-difluoropyrrolidine-1-carboxamide?
The IUPAC name of N-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-3,3-difluoropyrrolidine-1-carboxamide (CID 155549472) is N-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-3,3-difluoropyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-3,3-difluoropyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-3,3-difluoropyrrolidine-1-carboxamide is O=C(Nc1ccc(F)c(-c2nc3ncc(-c4ccccc4Cl)cn3n2)c1)N1CCC(F)(F)C1.
What is the InChIKey of N-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-3,3-difluoropyrrolidine-1-carboxamide?
The InChIKey is PONJYOLSHCZWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N6O/c23-17-4-2-1-3-15(17)13-10-27-20-29-19(30-32(20)11-13)16-9-14(5-6-18(16)24)28-21(33)31-8-7-22(25,26)12-31/h1-6,9-11H,7-8,12H2,(H,28,33).
What are the key properties of N-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-3,3-difluoropyrrolidine-1-carboxamide?
N-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-3,3-difluoropyrrolidine-1-carboxamide has a molecular weight of 472.86 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-3,3-difluoropyrrolidine-1-carboxamide is sourced from PubChem (CID 155549472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).