2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

C18H19F2N7O2 — CID 137128238

IUPAC2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CC(N3CCC(F)(F)C3)C2)cnn1-c1nc2[nH]ccc2c(=O)[nH]1
InChIInChI=1S/C18H19F2N7O2/c1-10-13(16(29)26-7-11(8-26)25-5-3-18(19,20)9-25)6-22-27(10)17-23-14-12(2-4-21-14)15(28)24-17/h2,4,6,11H,3,5,7-9H2,1H3,(H2,21,23,24,28)
InChIKeyMQPWSQPMEGNIGZ-UHFFFAOYSA-N
MW403.39 g/mol
LogP0.91
Rot. Bonds3

About 2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 137128238) has the molecular formula C18H19F2N7O2 and a molecular weight of 403.39 g/mol. Its IUPAC name is 2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID137128238
Molecular FormulaC18H19F2N7O2
Molecular Weight403.39 g/mol
Exact Mass403.16
IUPAC Name2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CC(N3CCC(F)(F)C3)C2)cnn1-c1nc2[nH]ccc2c(=O)[nH]1
InChIInChI=1S/C18H19F2N7O2/c1-10-13(16(29)26-7-11(8-26)25-5-3-18(19,20)9-25)6-22-27(10)17-23-14-12(2-4-21-14)15(28)24-17/h2,4,6,11H,3,5,7-9H2,1H3,(H2,21,23,24,28)
InChIKeyMQPWSQPMEGNIGZ-UHFFFAOYSA-N
XLogP0.91
TPSA102.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[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]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 137128237
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
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-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 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) is 2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is Cc1c(C(=O)N2CC(N3CCC(F)(F)C3)C2)cnn1-c1nc2[nH]ccc2c(=O)[nH]1.
What is the InChIKey of 2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is MQPWSQPMEGNIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N7O2/c1-10-13(16(29)26-7-11(8-26)25-5-3-18(19,20)9-25)6-22-27(10)17-23-14-12(2-4-21-14)15(28)24-17/h2,4,6,11H,3,5,7-9H2,1H3,(H2,21,23,24,28).
What are the key properties of 2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 403.39 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 137128238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).