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

C21H15F7N8O3 — CID 170709389

IUPAC5-[2-(difluoromethyl)-6-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]pyrimidin-4-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc(N3C[C@H](Oc4cc5c(cn4)cnn5CC(F)(F)F)C(F)(F)C3)nc(C(F)F)n2)c(=O)[nH]1
InChIInChI=1S/C21H15F7N8O3/c22-16(23)17-32-11(10-5-30-19(38)34-18(10)37)1-14(33-17)35-6-13(20(24,25)7-35)39-15-2-12-9(3-29-15)4-31-36(12)8-21(26,27)28/h1-5,13,16H,6-8H2,(H2,30,34,37,38)/t13-/m0/s1
InChIKeyFHUTXCFJNBODIJ-ZDUSSCGKSA-N
MW560.39 g/mol
LogP2.67
Rot. Bonds6

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

5-[2-(difluoromethyl)-6-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]pyrimidin-4-yl]-1H-pyrimidine-2,4-dione (PubChem CID 170709389) has the molecular formula C21H15F7N8O3 and a molecular weight of 560.39 g/mol. Its IUPAC name is 5-[2-(difluoromethyl)-6-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]pyrimidin-4-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-(difluoromethyl)-6-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]pyrimidin-4-yl]-1H-pyrimidine-2,4-dione
PubChem CID170709389
Molecular FormulaC21H15F7N8O3
Molecular Weight560.39 g/mol
Exact Mass560.12
IUPAC Name5-[2-(difluoromethyl)-6-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]pyrimidin-4-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc(N3C[C@H](Oc4cc5c(cn4)cnn5CC(F)(F)F)C(F)(F)C3)nc(C(F)F)n2)c(=O)[nH]1
InChIInChI=1S/C21H15F7N8O3/c22-16(23)17-32-11(10-5-30-19(38)34-18(10)37)1-14(33-17)35-6-13(20(24,25)7-35)39-15-2-12-9(3-29-15)4-31-36(12)8-21(26,27)28/h1-5,13,16H,6-8H2,(H2,30,34,37,38)/t13-/m0/s1
InChIKeyFHUTXCFJNBODIJ-ZDUSSCGKSA-N
XLogP2.67
TPSA134.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.39
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(difluoromethyl)-6-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]pyrimidin-4-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[2-(difluoromethyl)-6-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]pyrimidin-4-yl]-1H-pyrimidine-2,4-dione (CID 170709389) is 5-[2-(difluoromethyl)-6-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]pyrimidin-4-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-(difluoromethyl)-6-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]pyrimidin-4-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[2-(difluoromethyl)-6-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]pyrimidin-4-yl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(-c2cc(N3C[C@H](Oc4cc5c(cn4)cnn5CC(F)(F)F)C(F)(F)C3)nc(C(F)F)n2)c(=O)[nH]1.
What is the InChIKey of 5-[2-(difluoromethyl)-6-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]pyrimidin-4-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is FHUTXCFJNBODIJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H15F7N8O3/c22-16(23)17-32-11(10-5-30-19(38)34-18(10)37)1-14(33-17)35-6-13(20(24,25)7-35)39-15-2-12-9(3-29-15)4-31-36(12)8-21(26,27)28/h1-5,13,16H,6-8H2,(H2,30,34,37,38)/t13-/m0/s1.
What are the key properties of 5-[2-(difluoromethyl)-6-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]pyrimidin-4-yl]-1H-pyrimidine-2,4-dione?
5-[2-(difluoromethyl)-6-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]pyrimidin-4-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 560.39 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(difluoromethyl)-6-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]pyrimidin-4-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 170709389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).