2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]thieno[2,3-b]pyrazine-7-carboxamide

C18H19F2N7OS — CID 134263403

IUPAC2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]thieno[2,3-b]pyrazine-7-carboxamide
SMILESCn1cc(NC(=O)c2csc3ncc(N4C[C@H]5CC[C@@H]4CN5)nc23)c(C(F)F)n1
InChIInChI=1S/C18H19F2N7OS/c1-26-7-12(15(25-26)16(19)20)23-17(28)11-8-29-18-14(11)24-13(5-22-18)27-6-9-2-3-10(27)4-21-9/h5,7-10,16,21H,2-4,6H2,1H3,(H,23,28)/t9-,10-/m1/s1
InChIKeyXZFQXRVVBDHJJL-NXEZZACHSA-N
MW419.46 g/mol
LogP2.56
Rot. Bonds4

About 2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]thieno[2,3-b]pyrazine-7-carboxamide

2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]thieno[2,3-b]pyrazine-7-carboxamide (PubChem CID 134263403) has the molecular formula C18H19F2N7OS and a molecular weight of 419.46 g/mol. Its IUPAC name is 2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]thieno[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]thieno[2,3-b]pyrazine-7-carboxamide
PubChem CID134263403
Molecular FormulaC18H19F2N7OS
Molecular Weight419.46 g/mol
Exact Mass419.13
IUPAC Name2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]thieno[2,3-b]pyrazine-7-carboxamide
SMILESCn1cc(NC(=O)c2csc3ncc(N4C[C@H]5CC[C@@H]4CN5)nc23)c(C(F)F)n1
InChIInChI=1S/C18H19F2N7OS/c1-26-7-12(15(25-26)16(19)20)23-17(28)11-8-29-18-14(11)24-13(5-22-18)27-6-9-2-3-10(27)4-21-9/h5,7-10,16,21H,2-4,6H2,1H3,(H,23,28)/t9-,10-/m1/s1
InChIKeyXZFQXRVVBDHJJL-NXEZZACHSA-N
XLogP2.56
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]thieno[2,3-b]pyrazine-7-carboxamide with MolForge

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Related Compounds

2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[2-(difluoromethyl)phenyl]thieno[2,3-b]pyrazine-7-carboxamide
CID 134263347
2-[(1R,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[2-(difluoromethyl)phenyl]thieno[2,3-b]pyrazine-7-carboxamide
CID 140844654
N-(2-bromothiophen-3-yl)-2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]thieno[2,3-b]pyrazine-7-carboxamide
CID 134263428
2-[(3R)-3-aminopiperidin-1-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]thieno[2,3-b]pyrazine-7-carboxamide
CID 122515289
2-[(3R)-3-aminopiperidin-1-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]thieno[2,3-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263375
N-[(3E,5E)-5-bromohepta-1,3,5-trien-4-yl]-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)thieno[2,3-b]pyrazine-7-carboxamide;3,3-difluorobutan-2-one
CID 145153462
5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516642
N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-piperazin-1-ylthieno[2,3-b]pyrazine-7-carboxamide
CID 122515300
5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516677
N-(3-chloro-1-methylpyrazol-4-yl)-2-(methylamino)thieno[2,3-b]pyrazine-7-carboxamide
CID 145153454
2-(1,4-diazepan-1-yl)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]thieno[2,3-b]pyrazine-7-carboxamide
CID 122515274
N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]thieno[2,3-b]pyrazine-7-carboxamide
CID 122196172

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]thieno[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]thieno[2,3-b]pyrazine-7-carboxamide (CID 134263403) is 2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]thieno[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]thieno[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]thieno[2,3-b]pyrazine-7-carboxamide is Cn1cc(NC(=O)c2csc3ncc(N4C[C@H]5CC[C@@H]4CN5)nc23)c(C(F)F)n1.
What is the InChIKey of 2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]thieno[2,3-b]pyrazine-7-carboxamide?
The InChIKey is XZFQXRVVBDHJJL-NXEZZACHSA-N. The full InChI is InChI=1S/C18H19F2N7OS/c1-26-7-12(15(25-26)16(19)20)23-17(28)11-8-29-18-14(11)24-13(5-22-18)27-6-9-2-3-10(27)4-21-9/h5,7-10,16,21H,2-4,6H2,1H3,(H,23,28)/t9-,10-/m1/s1.
What are the key properties of 2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]thieno[2,3-b]pyrazine-7-carboxamide?
2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]thieno[2,3-b]pyrazine-7-carboxamide has a molecular weight of 419.46 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]thieno[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 134263403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).