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

C18H18F2N6O2 — CID 137049836

IUPAC2-[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
SMILESCc1c(C(=O)N2CC3(C2)CC(F)(F)C3)cnn1-c1nc2c(ccn2C)c(=O)[nH]1
InChIInChI=1S/C18H18F2N6O2/c1-10-12(15(28)25-8-17(9-25)6-18(19,20)7-17)5-21-26(10)16-22-13-11(14(27)23-16)3-4-24(13)2/h3-5H,6-9H2,1-2H3,(H,22,23,27)
InChIKeyAQEAHNHLZHTJIX-UHFFFAOYSA-N
MW388.38 g/mol
LogP1.63
Rot. Bonds2

About 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

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 (PubChem CID 137049836) has the molecular formula C18H18F2N6O2 and a molecular weight of 388.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID137049836
Molecular FormulaC18H18F2N6O2
Molecular Weight388.38 g/mol
Exact Mass388.15
IUPAC Name2-[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
SMILESCc1c(C(=O)N2CC3(C2)CC(F)(F)C3)cnn1-c1nc2c(ccn2C)c(=O)[nH]1
InChIInChI=1S/C18H18F2N6O2/c1-10-12(15(28)25-8-17(9-25)6-18(19,20)7-17)5-21-26(10)16-22-13-11(14(27)23-16)3-4-24(13)2/h3-5H,6-9H2,1-2H3,(H,22,23,27)
InChIKeyAQEAHNHLZHTJIX-UHFFFAOYSA-N
XLogP1.63
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

2-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049057
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
2-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-3-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049817
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-[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-[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
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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C(=O)N2CC3(C2)CC(F)(F)C3)cnn1-c1nc2c(ccn2C)c(=O)[nH]1.
What is the InChIKey of 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?
The InChIKey is AQEAHNHLZHTJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N6O2/c1-10-12(15(28)25-8-17(9-25)6-18(19,20)7-17)5-21-26(10)16-22-13-11(14(27)23-16)3-4-24(13)2/h3-5H,6-9H2,1-2H3,(H,22,23,27).
What are the key properties of 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?
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 has a molecular weight of 388.38 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137049836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).