3-tert-butyl-N-[4-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-2-yl]-1-ethylpyrazole-5-carboxamide

C18H22F2N6O2 — CID 69164565

IUPAC3-tert-butyl-N-[4-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-2-yl]-1-ethylpyrazole-5-carboxamide
SMILESCCn1nc(C(C)(C)C)cc1C(=O)Nc1nccc(C(=O)N2CC(F)(F)C2)n1
InChIInChI=1S/C18H22F2N6O2/c1-5-26-12(8-13(24-26)17(2,3)4)14(27)23-16-21-7-6-11(22-16)15(28)25-9-18(19,20)10-25/h6-8H,5,9-10H2,1-4H3,(H,21,22,23,27)
InChIKeyRGXQUQXHTSCZOT-UHFFFAOYSA-N
MW392.41 g/mol
LogP2.33
Rot. Bonds4

About 3-tert-butyl-N-[4-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-2-yl]-1-ethylpyrazole-5-carboxamide

3-tert-butyl-N-[4-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-2-yl]-1-ethylpyrazole-5-carboxamide (PubChem CID 69164565) has the molecular formula C18H22F2N6O2 and a molecular weight of 392.41 g/mol. Its IUPAC name is 3-tert-butyl-N-[4-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-2-yl]-1-ethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[4-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-2-yl]-1-ethylpyrazole-5-carboxamide
PubChem CID69164565
Molecular FormulaC18H22F2N6O2
Molecular Weight392.41 g/mol
Exact Mass392.18
IUPAC Name3-tert-butyl-N-[4-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-2-yl]-1-ethylpyrazole-5-carboxamide
SMILESCCn1nc(C(C)(C)C)cc1C(=O)Nc1nccc(C(=O)N2CC(F)(F)C2)n1
InChIInChI=1S/C18H22F2N6O2/c1-5-26-12(8-13(24-26)17(2,3)4)14(27)23-16-21-7-6-11(22-16)15(28)25-9-18(19,20)10-25/h6-8H,5,9-10H2,1-4H3,(H,21,22,23,27)
InChIKeyRGXQUQXHTSCZOT-UHFFFAOYSA-N
XLogP2.33
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[4-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-2-yl]-1-ethylpyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[4-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-2-yl]-1-ethylpyrazole-5-carboxamide (CID 69164565) is 3-tert-butyl-N-[4-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-2-yl]-1-ethylpyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[4-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-2-yl]-1-ethylpyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[4-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-2-yl]-1-ethylpyrazole-5-carboxamide is CCn1nc(C(C)(C)C)cc1C(=O)Nc1nccc(C(=O)N2CC(F)(F)C2)n1.
What is the InChIKey of 3-tert-butyl-N-[4-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-2-yl]-1-ethylpyrazole-5-carboxamide?
The InChIKey is RGXQUQXHTSCZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N6O2/c1-5-26-12(8-13(24-26)17(2,3)4)14(27)23-16-21-7-6-11(22-16)15(28)25-9-18(19,20)10-25/h6-8H,5,9-10H2,1-4H3,(H,21,22,23,27).
What are the key properties of 3-tert-butyl-N-[4-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-2-yl]-1-ethylpyrazole-5-carboxamide?
3-tert-butyl-N-[4-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-2-yl]-1-ethylpyrazole-5-carboxamide has a molecular weight of 392.41 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[4-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-2-yl]-1-ethylpyrazole-5-carboxamide is sourced from PubChem (CID 69164565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).