7-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

C18H19F3N6O2 — CID 137049234

IUPAC7-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCC(C(F)(F)F)CC2)cnn1-c1nc2c(ccn2C)c(=O)[nH]1
InChIInChI=1S/C18H19F3N6O2/c1-10-13(16(29)26-7-3-11(4-8-26)18(19,20)21)9-22-27(10)17-23-14-12(15(28)24-17)5-6-25(14)2/h5-6,9,11H,3-4,7-8H2,1-2H3,(H,23,24,28)
InChIKeyREKVYBFIGQNYSD-UHFFFAOYSA-N
MW408.38 g/mol
LogP2.17
Rot. Bonds2

About 7-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

7-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 137049234) has the molecular formula C18H19F3N6O2 and a molecular weight of 408.38 g/mol. Its IUPAC name is 7-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID137049234
Molecular FormulaC18H19F3N6O2
Molecular Weight408.38 g/mol
Exact Mass408.15
IUPAC Name7-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCC(C(F)(F)F)CC2)cnn1-c1nc2c(ccn2C)c(=O)[nH]1
InChIInChI=1S/C18H19F3N6O2/c1-10-13(16(29)26-7-3-11(4-8-26)18(19,20)21)9-22-27(10)17-23-14-12(15(28)24-17)5-6-25(14)2/h5-6,9,11H,3-4,7-8H2,1-2H3,(H,23,24,28)
InChIKeyREKVYBFIGQNYSD-UHFFFAOYSA-N
XLogP2.17
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-methyl-2-[4-oxo-4-[4-(1-propan-2-ylpyrazole-4-carbonyl)piperidin-1-yl]butyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 136175126
2-[5-methyl-4-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049485
2-[4-[4-(difluoromethyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049543
2-[5-methyl-4-[4-(3,3,3-trifluoroprop-1-en-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049718
2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049195
2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 137049312
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

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 137049234) is 7-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is Cc1c(C(=O)N2CCC(C(F)(F)F)CC2)cnn1-c1nc2c(ccn2C)c(=O)[nH]1.
What is the InChIKey of 7-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is REKVYBFIGQNYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O2/c1-10-13(16(29)26-7-3-11(4-8-26)18(19,20)21)9-22-27(10)17-23-14-12(15(28)24-17)5-6-25(14)2/h5-6,9,11H,3-4,7-8H2,1-2H3,(H,23,24,28).
What are the key properties of 7-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
7-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 408.38 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 137049234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).