2-[5-methyl-4-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl]pyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

C18H18F3N7O2 — CID 137128187

IUPAC2-[5-methyl-4-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl]pyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CC3CC(C2)N3CC(F)(F)F)cnn1-c1nc2[nH]ccc2c(=O)[nH]1
InChIInChI=1S/C18H18F3N7O2/c1-9-13(5-23-28(9)17-24-14-12(2-3-22-14)15(29)25-17)16(30)26-6-10-4-11(7-26)27(10)8-18(19,20)21/h2-3,5,10-11H,4,6-8H2,1H3,(H2,22,24,25,29)
InChIKeyLSTCXMJIBTZYAD-UHFFFAOYSA-N
MW421.38 g/mol
LogP1.21
Rot. Bonds3

About 2-[5-methyl-4-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl]pyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

2-[5-methyl-4-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl]pyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 137128187) has the molecular formula C18H18F3N7O2 and a molecular weight of 421.38 g/mol. Its IUPAC name is 2-[5-methyl-4-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl]pyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[5-methyl-4-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl]pyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID137128187
Molecular FormulaC18H18F3N7O2
Molecular Weight421.38 g/mol
Exact Mass421.15
IUPAC Name2-[5-methyl-4-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl]pyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CC3CC(C2)N3CC(F)(F)F)cnn1-c1nc2[nH]ccc2c(=O)[nH]1
InChIInChI=1S/C18H18F3N7O2/c1-9-13(5-23-28(9)17-24-14-12(2-3-22-14)15(29)25-17)16(30)26-6-10-4-11(7-26)27(10)8-18(19,20)21/h2-3,5,10-11H,4,6-8H2,1H3,(H2,22,24,25,29)
InChIKeyLSTCXMJIBTZYAD-UHFFFAOYSA-N
XLogP1.21
TPSA102.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[5-methyl-4-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl]pyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

7-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 137049234
7-methyl-2-[5-methyl-4-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 137049702
7-methyl-2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 137049832
2-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-5-methylpyrazol-1-yl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 137049836
2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 137049838
2-[5-Methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137128039
2-[4-[3-(3,3-Difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137128238
2-[5-Methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137128241
2-[5-Methyl-4-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl]pyrazol-1-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 137128242
2-[4-(6,6-Difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-5-methylpyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137128271
7-ethyl-2-[5-methyl-4-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 137049697
7-ethyl-2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 137049776

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl]pyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[5-methyl-4-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl]pyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 137128187) is 2-[5-methyl-4-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl]pyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[5-methyl-4-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl]pyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[5-methyl-4-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl]pyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is Cc1c(C(=O)N2CC3CC(C2)N3CC(F)(F)F)cnn1-c1nc2[nH]ccc2c(=O)[nH]1.
What is the InChIKey of 2-[5-methyl-4-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl]pyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is LSTCXMJIBTZYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N7O2/c1-9-13(5-23-28(9)17-24-14-12(2-3-22-14)15(29)25-17)16(30)26-6-10-4-11(7-26)27(10)8-18(19,20)21/h2-3,5,10-11H,4,6-8H2,1H3,(H2,22,24,25,29).
What are the key properties of 2-[5-methyl-4-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl]pyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
2-[5-methyl-4-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl]pyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 421.38 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl]pyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 137128187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).