5-[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

C20H15F5N8O3 — CID 170709431

IUPAC5-[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)ncn2)c(=O)[nH]1
InChIInChI=1S/C20H15F5N8O3/c21-19(22)7-32(15-1-12(28-9-29-15)11-5-27-18(35)31-17(11)34)6-14(19)36-16-2-13-10(3-26-16)4-30-33(13)8-20(23,24)25/h1-5,9,14H,6-8H2,(H2,27,31,34,35)/t14-/m0/s1
InChIKeyWXYMZIQYDGHAOR-AWEZNQCLSA-N
MW510.38 g/mol
LogP1.73
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]pyrimidin-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]pyrimidin-4-yl]-1H-pyrimidine-2,4-dione (PubChem CID 170709431) has the molecular formula C20H15F5N8O3 and a molecular weight of 510.38 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]pyrimidin-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]pyrimidin-4-yl]-1H-pyrimidine-2,4-dione
PubChem CID170709431
Molecular FormulaC20H15F5N8O3
Molecular Weight510.38 g/mol
Exact Mass510.12
IUPAC Name5-[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)ncn2)c(=O)[nH]1
InChIInChI=1S/C20H15F5N8O3/c21-19(22)7-32(15-1-12(28-9-29-15)11-5-27-18(35)31-17(11)34)6-14(19)36-16-2-13-10(3-26-16)4-30-33(13)8-20(23,24)25/h1-5,9,14H,6-8H2,(H2,27,31,34,35)/t14-/m0/s1
InChIKeyWXYMZIQYDGHAOR-AWEZNQCLSA-N
XLogP1.73
TPSA134.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.38
LogP ≤ 51.73
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]pyrimidin-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]pyrimidin-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]pyrimidin-4-yl]-1H-pyrimidine-2,4-dione (CID 170709431) is 5-[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-[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-[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)ncn2)c(=O)[nH]1.
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]pyrimidin-4-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is WXYMZIQYDGHAOR-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H15F5N8O3/c21-19(22)7-32(15-1-12(28-9-29-15)11-5-27-18(35)31-17(11)34)6-14(19)36-16-2-13-10(3-26-16)4-30-33(13)8-20(23,24)25/h1-5,9,14H,6-8H2,(H2,27,31,34,35)/t14-/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]pyrimidin-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]pyrimidin-4-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 510.38 g/mol, XLogP of 1.73, 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]pyrimidin-4-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 170709431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).