5-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C18H18F2N6OS — CID 134263081

IUPAC5-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cscc1C(F)F)c1cnn2ccc(N3C[C@H]4CC[C@@H]3CN4)nc12
InChIInChI=1S/C18H18F2N6OS/c19-16(20)13-8-28-9-14(13)23-18(27)12-6-22-26-4-3-15(24-17(12)26)25-7-10-1-2-11(25)5-21-10/h3-4,6,8-11,16,21H,1-2,5,7H2,(H,23,27)/t10-,11-/m1/s1
InChIKeyBSKFGNUCLQXWFN-GHMZBOCLSA-N
MW404.45 g/mol
LogP2.92
Rot. Bonds4

About 5-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 134263081) has the molecular formula C18H18F2N6OS and a molecular weight of 404.45 g/mol. Its IUPAC name is 5-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID134263081
Molecular FormulaC18H18F2N6OS
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC Name5-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cscc1C(F)F)c1cnn2ccc(N3C[C@H]4CC[C@@H]3CN4)nc12
InChIInChI=1S/C18H18F2N6OS/c19-16(20)13-8-28-9-14(13)23-18(27)12-6-22-26-4-3-15(24-17(12)26)25-7-10-1-2-11(25)5-21-10/h3-4,6,8-11,16,21H,1-2,5,7H2,(H,23,27)/t10-,11-/m1/s1
InChIKeyBSKFGNUCLQXWFN-GHMZBOCLSA-N
XLogP2.92
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 134263081) is 5-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cscc1C(F)F)c1cnn2ccc(N3C[C@H]4CC[C@@H]3CN4)nc12.
What is the InChIKey of 5-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is BSKFGNUCLQXWFN-GHMZBOCLSA-N. The full InChI is InChI=1S/C18H18F2N6OS/c19-16(20)13-8-28-9-14(13)23-18(27)12-6-22-26-4-3-15(24-17(12)26)25-7-10-1-2-11(25)5-21-10/h3-4,6,8-11,16,21H,1-2,5,7H2,(H,23,27)/t10-,11-/m1/s1.
What are the key properties of 5-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 404.45 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 134263081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).