N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3a-methyl-3H-pyrazolo[1,5-a]pyrimidin-3-yl]-3-methoxyazetidine-1-carboxamide

C22H26F2N6O2 — CID 129214673

IUPACN-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3a-methyl-3H-pyrazolo[1,5-a]pyrimidin-3-yl]-3-methoxyazetidine-1-carboxamide
SMILESCOC1CN(C(=O)NC2C=NN3C=CC(N4CCC[C@@H]4c4cc(F)ccc4F)=NC23C)C1
InChIInChI=1S/C22H26F2N6O2/c1-22-19(26-21(31)28-12-15(13-28)32-2)11-25-30(22)9-7-20(27-22)29-8-3-4-18(29)16-10-14(23)5-6-17(16)24/h5-7,9-11,15,18-19H,3-4,8,12-13H2,1-2H3,(H,26,31)/t18-,19?,22?/m1/s1
InChIKeyZYTWVUHZVVVANG-FLPIEVNYSA-N
MW444.49 g/mol
LogP2.45
Rot. Bonds3

About N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3a-methyl-3H-pyrazolo[1,5-a]pyrimidin-3-yl]-3-methoxyazetidine-1-carboxamide

N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3a-methyl-3H-pyrazolo[1,5-a]pyrimidin-3-yl]-3-methoxyazetidine-1-carboxamide (PubChem CID 129214673) has the molecular formula C22H26F2N6O2 and a molecular weight of 444.49 g/mol. Its IUPAC name is N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3a-methyl-3H-pyrazolo[1,5-a]pyrimidin-3-yl]-3-methoxyazetidine-1-carboxamide.

Molecular Properties

Compound NameN-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3a-methyl-3H-pyrazolo[1,5-a]pyrimidin-3-yl]-3-methoxyazetidine-1-carboxamide
PubChem CID129214673
Molecular FormulaC22H26F2N6O2
Molecular Weight444.49 g/mol
Exact Mass444.21
IUPAC NameN-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3a-methyl-3H-pyrazolo[1,5-a]pyrimidin-3-yl]-3-methoxyazetidine-1-carboxamide
SMILESCOC1CN(C(=O)NC2C=NN3C=CC(N4CCC[C@@H]4c4cc(F)ccc4F)=NC23C)C1
InChIInChI=1S/C22H26F2N6O2/c1-22-19(26-21(31)28-12-15(13-28)32-2)11-25-30(22)9-7-20(27-22)29-8-3-4-18(29)16-10-14(23)5-6-17(16)24/h5-7,9-11,15,18-19H,3-4,8,12-13H2,1-2H3,(H,26,31)/t18-,19?,22?/m1/s1
InChIKeyZYTWVUHZVVVANG-FLPIEVNYSA-N
XLogP2.45
TPSA72.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3a-methyl-3H-pyrazolo[1,5-a]pyrimidin-3-yl]-3-methoxyazetidine-1-carboxamide with MolForge

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Related Compounds

N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methoxyazetidine-1-carboxamide;sulfuric acid
CID 67331500
N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-3-yl]-2-(3-hydroxyazetidin-1-yl)-2-oxoacetamide
CID 129214709
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-(4-methoxycyclohexyl)imidazo[4,5-b]pyridine-3-carboxamide
CID 175129827
6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-(4-methoxycyclohexyl)imidazo[4,5-b]pyridine-1-carboxamide
CID 175129766
N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-3-yl]pyrazine-2-carboxamide
CID 129214639
N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-3-methylazetidine-1-carboxamide
CID 67307029
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(ethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 139449700
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 139449703
ethyl 2-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,5-dimethylimidazole-4-carboxylate
CID 167969435
[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl] hydrogen sulfate
CID 129214671
(2S)-2-(2,5-difluorophenyl)-1-methylpyrrolidine
CID 139526642
N-(4-fluoro-2-methylphenyl)-3-methoxypiperidine-1-carboxamide
CID 118763399

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3a-methyl-3H-pyrazolo[1,5-a]pyrimidin-3-yl]-3-methoxyazetidine-1-carboxamide?
The IUPAC name of N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3a-methyl-3H-pyrazolo[1,5-a]pyrimidin-3-yl]-3-methoxyazetidine-1-carboxamide (CID 129214673) is N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3a-methyl-3H-pyrazolo[1,5-a]pyrimidin-3-yl]-3-methoxyazetidine-1-carboxamide.
What is the SMILES notation for N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3a-methyl-3H-pyrazolo[1,5-a]pyrimidin-3-yl]-3-methoxyazetidine-1-carboxamide?
The canonical SMILES for N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3a-methyl-3H-pyrazolo[1,5-a]pyrimidin-3-yl]-3-methoxyazetidine-1-carboxamide is COC1CN(C(=O)NC2C=NN3C=CC(N4CCC[C@@H]4c4cc(F)ccc4F)=NC23C)C1.
What is the InChIKey of N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3a-methyl-3H-pyrazolo[1,5-a]pyrimidin-3-yl]-3-methoxyazetidine-1-carboxamide?
The InChIKey is ZYTWVUHZVVVANG-FLPIEVNYSA-N. The full InChI is InChI=1S/C22H26F2N6O2/c1-22-19(26-21(31)28-12-15(13-28)32-2)11-25-30(22)9-7-20(27-22)29-8-3-4-18(29)16-10-14(23)5-6-17(16)24/h5-7,9-11,15,18-19H,3-4,8,12-13H2,1-2H3,(H,26,31)/t18-,19?,22?/m1/s1.
What are the key properties of N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3a-methyl-3H-pyrazolo[1,5-a]pyrimidin-3-yl]-3-methoxyazetidine-1-carboxamide?
N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3a-methyl-3H-pyrazolo[1,5-a]pyrimidin-3-yl]-3-methoxyazetidine-1-carboxamide has a molecular weight of 444.49 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3a-methyl-3H-pyrazolo[1,5-a]pyrimidin-3-yl]-3-methoxyazetidine-1-carboxamide is sourced from PubChem (CID 129214673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).