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

C21H14F5N9O3 — CID 170709447

IUPAC4-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyrimidine-2-carbonitrile
SMILESN#Cc1nc(-c2c[nH]c(=O)[nH]c2=O)cc(N2C[C@H](Oc3cc4c(cn3)cnn4CC(F)(F)F)C(F)(F)C2)n1
InChIInChI=1S/C21H14F5N9O3/c22-20(23)8-34(16-1-12(31-15(3-27)32-16)11-6-29-19(37)33-18(11)36)7-14(20)38-17-2-13-10(4-28-17)5-30-35(13)9-21(24,25)26/h1-2,4-6,14H,7-9H2,(H2,29,33,36,37)/t14-/m0/s1
InChIKeySHSFUZQISRONCQ-AWEZNQCLSA-N
MW535.39 g/mol
LogP1.60
Rot. Bonds5

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

4-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyrimidine-2-carbonitrile (PubChem CID 170709447) has the molecular formula C21H14F5N9O3 and a molecular weight of 535.39 g/mol. Its IUPAC name is 4-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyrimidine-2-carbonitrile
PubChem CID170709447
Molecular FormulaC21H14F5N9O3
Molecular Weight535.39 g/mol
Exact Mass535.11
IUPAC Name4-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyrimidine-2-carbonitrile
SMILESN#Cc1nc(-c2c[nH]c(=O)[nH]c2=O)cc(N2C[C@H](Oc3cc4c(cn3)cnn4CC(F)(F)F)C(F)(F)C2)n1
InChIInChI=1S/C21H14F5N9O3/c22-20(23)8-34(16-1-12(31-15(3-27)32-16)11-6-29-19(37)33-18(11)36)7-14(20)38-17-2-13-10(4-28-17)5-30-35(13)9-21(24,25)26/h1-2,4-6,14H,7-9H2,(H2,29,33,36,37)/t14-/m0/s1
InChIKeySHSFUZQISRONCQ-AWEZNQCLSA-N
XLogP1.60
TPSA158.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.39
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyrimidine-2-carbonitrile?
The IUPAC name of 4-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyrimidine-2-carbonitrile (CID 170709447) is 4-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyrimidine-2-carbonitrile is N#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 4-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyrimidine-2-carbonitrile?
The InChIKey is SHSFUZQISRONCQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H14F5N9O3/c22-20(23)8-34(16-1-12(31-15(3-27)32-16)11-6-29-19(37)33-18(11)36)7-14(20)38-17-2-13-10(4-28-17)5-30-35(13)9-21(24,25)26/h1-2,4-6,14H,7-9H2,(H2,29,33,36,37)/t14-/m0/s1.
What are the key properties of 4-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyrimidine-2-carbonitrile?
4-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyrimidine-2-carbonitrile has a molecular weight of 535.39 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxypyrrolidin-1-yl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyrimidine-2-carbonitrile is sourced from PubChem (CID 170709447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).