5-[6-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione

C21H17F5N8O3 — CID 170709450

IUPAC5-[6-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione
SMILESCc1nc(-c2c[nH]c(=O)[nH]c2=O)cc(N2C[C@H](Oc3cc4c(cn3)cnn4CC(F)(F)F)C(F)(F)C2)n1
InChIInChI=1S/C21H17F5N8O3/c1-10-30-13(12-6-28-19(36)32-18(12)35)2-16(31-10)33-7-15(20(22,23)8-33)37-17-3-14-11(4-27-17)5-29-34(14)9-21(24,25)26/h2-6,15H,7-9H2,1H3,(H2,28,32,35,36)/t15-/m0/s1
InChIKeyJGLCFOMQYNJLIQ-HNNXBMFYSA-N
MW524.41 g/mol
LogP2.04
Rot. Bonds5

About 5-[6-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione

5-[6-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione (PubChem CID 170709450) has the molecular formula C21H17F5N8O3 and a molecular weight of 524.41 g/mol. Its IUPAC name is 5-[6-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[6-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione
PubChem CID170709450
Molecular FormulaC21H17F5N8O3
Molecular Weight524.41 g/mol
Exact Mass524.13
IUPAC Name5-[6-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione
SMILESCc1nc(-c2c[nH]c(=O)[nH]c2=O)cc(N2C[C@H](Oc3cc4c(cn3)cnn4CC(F)(F)F)C(F)(F)C2)n1
InChIInChI=1S/C21H17F5N8O3/c1-10-30-13(12-6-28-19(36)32-18(12)35)2-16(31-10)33-7-15(20(22,23)8-33)37-17-3-14-11(4-27-17)5-29-34(14)9-21(24,25)26/h2-6,15H,7-9H2,1H3,(H2,28,32,35,36)/t15-/m0/s1
InChIKeyJGLCFOMQYNJLIQ-HNNXBMFYSA-N
XLogP2.04
TPSA134.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.41
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[6-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[6-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione (CID 170709450) is 5-[6-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[6-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[6-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione is Cc1nc(-c2c[nH]c(=O)[nH]c2=O)cc(N2C[C@H](Oc3cc4c(cn3)cnn4CC(F)(F)F)C(F)(F)C2)n1.
What is the InChIKey of 5-[6-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is JGLCFOMQYNJLIQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H17F5N8O3/c1-10-30-13(12-6-28-19(36)32-18(12)35)2-16(31-10)33-7-15(20(22,23)8-33)37-17-3-14-11(4-27-17)5-29-34(14)9-21(24,25)26/h2-6,15H,7-9H2,1H3,(H2,28,32,35,36)/t15-/m0/s1.
What are the key properties of 5-[6-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione?
5-[6-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 524.41 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 170709450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).