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

C19H21F2N7O2 — CID 137049838

IUPAC2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CC(N3CCC(F)(F)C3)C2)cnn1-c1nc2c(ccn2C)c(=O)[nH]1
InChIInChI=1S/C19H21F2N7O2/c1-11-14(17(30)27-8-12(9-27)26-6-4-19(20,21)10-26)7-22-28(11)18-23-15-13(16(29)24-18)3-5-25(15)2/h3,5,7,12H,4,6,8-10H2,1-2H3,(H,23,24,29)
InChIKeyKNSRMCLHIWNQGD-UHFFFAOYSA-N
MW417.42 g/mol
LogP0.92
Rot. Bonds3

About 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

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 (PubChem CID 137049838) has the molecular formula C19H21F2N7O2 and a molecular weight of 417.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID137049838
Molecular FormulaC19H21F2N7O2
Molecular Weight417.42 g/mol
Exact Mass417.17
IUPAC Name2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CC(N3CCC(F)(F)C3)C2)cnn1-c1nc2c(ccn2C)c(=O)[nH]1
InChIInChI=1S/C19H21F2N7O2/c1-11-14(17(30)27-8-12(9-27)26-6-4-19(20,21)10-26)7-22-28(11)18-23-15-13(16(29)24-18)3-5-25(15)2/h3,5,7,12H,4,6,8-10H2,1-2H3,(H,23,24,29)
InChIKeyKNSRMCLHIWNQGD-UHFFFAOYSA-N
XLogP0.92
TPSA92.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049077
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-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-3-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049753
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-[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-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-7-methyl-3H-pyrrolo[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]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 137049838) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C(=O)N2CC(N3CCC(F)(F)C3)C2)cnn1-c1nc2c(ccn2C)c(=O)[nH]1.
What is the InChIKey of 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?
The InChIKey is KNSRMCLHIWNQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N7O2/c1-11-14(17(30)27-8-12(9-27)26-6-4-19(20,21)10-26)7-22-28(11)18-23-15-13(16(29)24-18)3-5-25(15)2/h3,5,7,12H,4,6,8-10H2,1-2H3,(H,23,24,29).
What are the key properties of 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?
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 has a molecular weight of 417.42 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 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]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 137049838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).