(2,2-diethyl-4-fluoropyrrolidin-1-yl)-[(5R)-7-methyl-5-phenyl-1,2,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone;ethane

C24H37FN4O — CID 142866487

IUPAC(2,2-diethyl-4-fluoropyrrolidin-1-yl)-[(5R)-7-methyl-5-phenyl-1,2,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone;ethane
SMILESCC.CCC1(CC)CC(F)CN1C(=O)C1=C2N[C@@H](c3ccccc3)CC(C)N2NC1
InChIInChI=1S/C22H31FN4O.C2H6/c1-4-22(5-2)12-17(23)14-26(22)21(28)18-13-24-27-15(3)11-19(25-20(18)27)16-9-7-6-8-10-16;1-2/h6-10,15,17,19,24-25H,4-5,11-14H2,1-3H3;1-2H3/t15?,17?,19-;/m1./s1
InChIKeyCEJJSXBRMKXEAD-NIOLYIDUSA-N
MW416.59 g/mol
LogP4.30
Rot. Bonds4

About (2,2-diethyl-4-fluoropyrrolidin-1-yl)-[(5R)-7-methyl-5-phenyl-1,2,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone;ethane

(2,2-diethyl-4-fluoropyrrolidin-1-yl)-[(5R)-7-methyl-5-phenyl-1,2,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone;ethane (PubChem CID 142866487) has the molecular formula C24H37FN4O and a molecular weight of 416.59 g/mol. Its IUPAC name is (2,2-diethyl-4-fluoropyrrolidin-1-yl)-[(5R)-7-methyl-5-phenyl-1,2,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone;ethane.

Molecular Properties

Compound Name(2,2-diethyl-4-fluoropyrrolidin-1-yl)-[(5R)-7-methyl-5-phenyl-1,2,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone;ethane
PubChem CID142866487
Molecular FormulaC24H37FN4O
Molecular Weight416.59 g/mol
Exact Mass416.30
IUPAC Name(2,2-diethyl-4-fluoropyrrolidin-1-yl)-[(5R)-7-methyl-5-phenyl-1,2,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone;ethane
SMILESCC.CCC1(CC)CC(F)CN1C(=O)C1=C2N[C@@H](c3ccccc3)CC(C)N2NC1
InChIInChI=1S/C22H31FN4O.C2H6/c1-4-22(5-2)12-17(23)14-26(22)21(28)18-13-24-27-15(3)11-19(25-20(18)27)16-9-7-6-8-10-16;1-2/h6-10,15,17,19,24-25H,4-5,11-14H2,1-3H3;1-2H3/t15?,17?,19-;/m1./s1
InChIKeyCEJJSXBRMKXEAD-NIOLYIDUSA-N
XLogP4.30
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,2-diethyl-4-fluoropyrrolidin-1-yl)-[(5R)-7-methyl-5-phenyl-1,2,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone;ethane?
The IUPAC name of (2,2-diethyl-4-fluoropyrrolidin-1-yl)-[(5R)-7-methyl-5-phenyl-1,2,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone;ethane (CID 142866487) is (2,2-diethyl-4-fluoropyrrolidin-1-yl)-[(5R)-7-methyl-5-phenyl-1,2,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone;ethane.
What is the SMILES notation for (2,2-diethyl-4-fluoropyrrolidin-1-yl)-[(5R)-7-methyl-5-phenyl-1,2,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone;ethane?
The canonical SMILES for (2,2-diethyl-4-fluoropyrrolidin-1-yl)-[(5R)-7-methyl-5-phenyl-1,2,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone;ethane is CC.CCC1(CC)CC(F)CN1C(=O)C1=C2N[C@@H](c3ccccc3)CC(C)N2NC1.
What is the InChIKey of (2,2-diethyl-4-fluoropyrrolidin-1-yl)-[(5R)-7-methyl-5-phenyl-1,2,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone;ethane?
The InChIKey is CEJJSXBRMKXEAD-NIOLYIDUSA-N. The full InChI is InChI=1S/C22H31FN4O.C2H6/c1-4-22(5-2)12-17(23)14-26(22)21(28)18-13-24-27-15(3)11-19(25-20(18)27)16-9-7-6-8-10-16;1-2/h6-10,15,17,19,24-25H,4-5,11-14H2,1-3H3;1-2H3/t15?,17?,19-;/m1./s1.
What are the key properties of (2,2-diethyl-4-fluoropyrrolidin-1-yl)-[(5R)-7-methyl-5-phenyl-1,2,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone;ethane?
(2,2-diethyl-4-fluoropyrrolidin-1-yl)-[(5R)-7-methyl-5-phenyl-1,2,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone;ethane has a molecular weight of 416.59 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-diethyl-4-fluoropyrrolidin-1-yl)-[(5R)-7-methyl-5-phenyl-1,2,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone;ethane is sourced from PubChem (CID 142866487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).