ethyl 5-[2-[6-(difluoromethyl)-2-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-(5-fluoro-6-methyl-2-pyridinyl)-3-pyridinyl]-N-(oxetan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C41H32F3N11O4 — CID 134533162

IUPACethyl 5-[2-[6-(difluoromethyl)-2-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-(5-fluoro-6-methyl-2-pyridinyl)-3-pyridinyl]-N-(oxetan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCOC(=O)c1cnn2ccc(-c3cccnc3-c3cccc(C(F)F)n3)nc12.Cc1nc(-c2ncccc2-c2ccn3ncc(C(=O)NC4COC4)c3n2)ccc1F
InChIInChI=1S/C21H17FN6O2.C20H15F2N5O2/c1-12-16(22)4-5-18(25-12)19-14(3-2-7-23-19)17-6-8-28-20(27-17)15(9-24-28)21(29)26-13-10-30-11-13;1-2-29-20(28)13-11-24-27-10-8-14(26-19(13)27)12-5-4-9-23-17(12)15-6-3-7-16(25-15)18(21)22/h2-9,13H,10-11H2,1H3,(H,26,29);3-11,18H,2H2,1H3
InChIKeyIWRUAWLUYDAONK-UHFFFAOYSA-N
MW799.77 g/mol
LogP6.40
Rot. Bonds9

About ethyl 5-[2-[6-(difluoromethyl)-2-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-(5-fluoro-6-methyl-2-pyridinyl)-3-pyridinyl]-N-(oxetan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

ethyl 5-[2-[6-(difluoromethyl)-2-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-(5-fluoro-6-methyl-2-pyridinyl)-3-pyridinyl]-N-(oxetan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 134533162) has the molecular formula C41H32F3N11O4 and a molecular weight of 799.77 g/mol. Its IUPAC name is ethyl 5-[2-[6-(difluoromethyl)-2-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-(5-fluoro-6-methyl-2-pyridinyl)-3-pyridinyl]-N-(oxetan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Nameethyl 5-[2-[6-(difluoromethyl)-2-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-(5-fluoro-6-methyl-2-pyridinyl)-3-pyridinyl]-N-(oxetan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID134533162
Molecular FormulaC41H32F3N11O4
Molecular Weight799.77 g/mol
Exact Mass799.26
IUPAC Nameethyl 5-[2-[6-(difluoromethyl)-2-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-(5-fluoro-6-methyl-2-pyridinyl)-3-pyridinyl]-N-(oxetan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCOC(=O)c1cnn2ccc(-c3cccnc3-c3cccc(C(F)F)n3)nc12.Cc1nc(-c2ncccc2-c2ccn3ncc(C(=O)NC4COC4)c3n2)ccc1F
InChIInChI=1S/C21H17FN6O2.C20H15F2N5O2/c1-12-16(22)4-5-18(25-12)19-14(3-2-7-23-19)17-6-8-28-20(27-17)15(9-24-28)21(29)26-13-10-30-11-13;1-2-29-20(28)13-11-24-27-10-8-14(26-19(13)27)12-5-4-9-23-17(12)15-6-3-7-16(25-15)18(21)22/h2-9,13H,10-11H2,1H3,(H,26,29);3-11,18H,2H2,1H3
InChIKeyIWRUAWLUYDAONK-UHFFFAOYSA-N
XLogP6.40
TPSA176.57 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.77
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze ethyl 5-[2-[6-(difluoromethyl)-2-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-(5-fluoro-6-methyl-2-pyridinyl)-3-pyridinyl]-N-(oxetan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[6-(difluoromethyl)-2-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-(5-fluoro-6-methyl-2-pyridinyl)-3-pyridinyl]-N-(oxetan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of ethyl 5-[2-[6-(difluoromethyl)-2-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-(5-fluoro-6-methyl-2-pyridinyl)-3-pyridinyl]-N-(oxetan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 134533162) is ethyl 5-[2-[6-(difluoromethyl)-2-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-(5-fluoro-6-methyl-2-pyridinyl)-3-pyridinyl]-N-(oxetan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for ethyl 5-[2-[6-(difluoromethyl)-2-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-(5-fluoro-6-methyl-2-pyridinyl)-3-pyridinyl]-N-(oxetan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for ethyl 5-[2-[6-(difluoromethyl)-2-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-(5-fluoro-6-methyl-2-pyridinyl)-3-pyridinyl]-N-(oxetan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCOC(=O)c1cnn2ccc(-c3cccnc3-c3cccc(C(F)F)n3)nc12.Cc1nc(-c2ncccc2-c2ccn3ncc(C(=O)NC4COC4)c3n2)ccc1F.
What is the InChIKey of ethyl 5-[2-[6-(difluoromethyl)-2-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-(5-fluoro-6-methyl-2-pyridinyl)-3-pyridinyl]-N-(oxetan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is IWRUAWLUYDAONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O2.C20H15F2N5O2/c1-12-16(22)4-5-18(25-12)19-14(3-2-7-23-19)17-6-8-28-20(27-17)15(9-24-28)21(29)26-13-10-30-11-13;1-2-29-20(28)13-11-24-27-10-8-14(26-19(13)27)12-5-4-9-23-17(12)15-6-3-7-16(25-15)18(21)22/h2-9,13H,10-11H2,1H3,(H,26,29);3-11,18H,2H2,1H3.
What are the key properties of ethyl 5-[2-[6-(difluoromethyl)-2-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-(5-fluoro-6-methyl-2-pyridinyl)-3-pyridinyl]-N-(oxetan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
ethyl 5-[2-[6-(difluoromethyl)-2-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-(5-fluoro-6-methyl-2-pyridinyl)-3-pyridinyl]-N-(oxetan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 799.77 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[6-(difluoromethyl)-2-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-(5-fluoro-6-methyl-2-pyridinyl)-3-pyridinyl]-N-(oxetan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 134533162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).