5-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-2-yl]-1H-pyrimidine-2,4-dione

C16H16F2N6O2 — CID 170606918

IUPAC5-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-2-yl]-1H-pyrimidine-2,4-dione
SMILESCC1(C)CN(c2nccc3nn(-c4c[nH]c(=O)[nH]c4=O)cc23)CC1(F)F
InChIInChI=1S/C16H16F2N6O2/c1-15(2)7-23(8-16(15,17)18)12-9-6-24(22-10(9)3-4-19-12)11-5-20-14(26)21-13(11)25/h3-6H,7-8H2,1-2H3,(H2,20,21,25,26)
InChIKeySPVALKOYESFESD-UHFFFAOYSA-N
MW362.34 g/mol
LogP1.28
Rot. Bonds2

About 5-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-2-yl]-1H-pyrimidine-2,4-dione

5-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-2-yl]-1H-pyrimidine-2,4-dione (PubChem CID 170606918) has the molecular formula C16H16F2N6O2 and a molecular weight of 362.34 g/mol. Its IUPAC name is 5-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-2-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-2-yl]-1H-pyrimidine-2,4-dione
PubChem CID170606918
Molecular FormulaC16H16F2N6O2
Molecular Weight362.34 g/mol
Exact Mass362.13
IUPAC Name5-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-2-yl]-1H-pyrimidine-2,4-dione
SMILESCC1(C)CN(c2nccc3nn(-c4c[nH]c(=O)[nH]c4=O)cc23)CC1(F)F
InChIInChI=1S/C16H16F2N6O2/c1-15(2)7-23(8-16(15,17)18)12-9-6-24(22-10(9)3-4-19-12)11-5-20-14(26)21-13(11)25/h3-6H,7-8H2,1-2H3,(H2,20,21,25,26)
InChIKeySPVALKOYESFESD-UHFFFAOYSA-N
XLogP1.28
TPSA99.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-N-[2-oxo-5-(1H-pyrazol-5-yl)-1-(2,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxamide
CID 11849024
7-(4-Methylimidazol-1-yl)-2-[[5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 118726376
2-[4-[1-[6-(1,4-Diazepan-1-yl)-2-pyridinyl]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]acetamide
CID 89914653
3-ethyl-1-propyl-8-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-7H-purine-2,6-dione
CID 24827553
3-ethyl-1-(2-methylpropyl)-8-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-7H-purine-2,6-dione
CID 24827554
4-amino-1-((6-methylpyridin-3-yl)methyl)-6-(1H-pyrazol-1-yl)-1H-imidazo[4,5-c]pyridin-2(3H)-one
CID 54584981
US9884048, Example 4
CID 121418068
2-[5-methyl-4-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049397
N-[2-(dimethylamino)ethyl]-2-[2-(1-methylindol-3-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 16028896
6-Methyl-4-(pyrrolidin-1-YL)-N-{[4-(trifluoromethyl)phenyl]methyl}pyrazolo[1,5-A]pyrazine-2-carboxamide
CID 91891295
N-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(1-methylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-6-yl]acetamide
CID 170577204
US9884048, Example 328
CID 121416510

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-2-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-2-yl]-1H-pyrimidine-2,4-dione (CID 170606918) is 5-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-2-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-2-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-2-yl]-1H-pyrimidine-2,4-dione is CC1(C)CN(c2nccc3nn(-c4c[nH]c(=O)[nH]c4=O)cc23)CC1(F)F.
What is the InChIKey of 5-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-2-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is SPVALKOYESFESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N6O2/c1-15(2)7-23(8-16(15,17)18)12-9-6-24(22-10(9)3-4-19-12)11-5-20-14(26)21-13(11)25/h3-6H,7-8H2,1-2H3,(H2,20,21,25,26).
What are the key properties of 5-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-2-yl]-1H-pyrimidine-2,4-dione?
5-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-2-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 362.34 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-2-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 170606918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).