5-[4-[3,3-difluoro-4-[(4-methylmorpholin-2-yl)methoxy]pyrrolidin-1-yl]-7-fluoropyrazolo[4,3-c]pyridin-2-yl]-1H-pyrimidine-2,4-dione

C20H22F3N7O4 — CID 170606959

IUPAC5-[4-[3,3-difluoro-4-[(4-methylmorpholin-2-yl)methoxy]pyrrolidin-1-yl]-7-fluoropyrazolo[4,3-c]pyridin-2-yl]-1H-pyrimidine-2,4-dione
SMILESCN1CCOC(COC2CN(c3ncc(F)c4nn(-c5c[nH]c(=O)[nH]c5=O)cc34)CC2(F)F)C1
InChIInChI=1S/C20H22F3N7O4/c1-28-2-3-33-11(6-28)9-34-15-8-29(10-20(15,22)23)17-12-7-30(27-16(12)13(21)4-24-17)14-5-25-19(32)26-18(14)31/h4-5,7,11,15H,2-3,6,8-10H2,1H3,(H2,25,26,31,32)
InChIKeyBMTVVRMLBWWLFS-UHFFFAOYSA-N
MW481.44 g/mol
LogP0.11
Rot. Bonds5

About 5-[4-[3,3-difluoro-4-[(4-methylmorpholin-2-yl)methoxy]pyrrolidin-1-yl]-7-fluoropyrazolo[4,3-c]pyridin-2-yl]-1H-pyrimidine-2,4-dione

5-[4-[3,3-difluoro-4-[(4-methylmorpholin-2-yl)methoxy]pyrrolidin-1-yl]-7-fluoropyrazolo[4,3-c]pyridin-2-yl]-1H-pyrimidine-2,4-dione (PubChem CID 170606959) has the molecular formula C20H22F3N7O4 and a molecular weight of 481.44 g/mol. Its IUPAC name is 5-[4-[3,3-difluoro-4-[(4-methylmorpholin-2-yl)methoxy]pyrrolidin-1-yl]-7-fluoropyrazolo[4,3-c]pyridin-2-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[4-[3,3-difluoro-4-[(4-methylmorpholin-2-yl)methoxy]pyrrolidin-1-yl]-7-fluoropyrazolo[4,3-c]pyridin-2-yl]-1H-pyrimidine-2,4-dione
PubChem CID170606959
Molecular FormulaC20H22F3N7O4
Molecular Weight481.44 g/mol
Exact Mass481.17
IUPAC Name5-[4-[3,3-difluoro-4-[(4-methylmorpholin-2-yl)methoxy]pyrrolidin-1-yl]-7-fluoropyrazolo[4,3-c]pyridin-2-yl]-1H-pyrimidine-2,4-dione
SMILESCN1CCOC(COC2CN(c3ncc(F)c4nn(-c5c[nH]c(=O)[nH]c5=O)cc34)CC2(F)F)C1
InChIInChI=1S/C20H22F3N7O4/c1-28-2-3-33-11(6-28)9-34-15-8-29(10-20(15,22)23)17-12-7-30(27-16(12)13(21)4-24-17)14-5-25-19(32)26-18(14)31/h4-5,7,11,15H,2-3,6,8-10H2,1H3,(H2,25,26,31,32)
InChIKeyBMTVVRMLBWWLFS-UHFFFAOYSA-N
XLogP0.11
TPSA121.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.44
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3,3-difluoro-4-[(4-methylmorpholin-2-yl)methoxy]pyrrolidin-1-yl]-7-fluoropyrazolo[4,3-c]pyridin-2-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[4-[3,3-difluoro-4-[(4-methylmorpholin-2-yl)methoxy]pyrrolidin-1-yl]-7-fluoropyrazolo[4,3-c]pyridin-2-yl]-1H-pyrimidine-2,4-dione (CID 170606959) is 5-[4-[3,3-difluoro-4-[(4-methylmorpholin-2-yl)methoxy]pyrrolidin-1-yl]-7-fluoropyrazolo[4,3-c]pyridin-2-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[4-[3,3-difluoro-4-[(4-methylmorpholin-2-yl)methoxy]pyrrolidin-1-yl]-7-fluoropyrazolo[4,3-c]pyridin-2-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[4-[3,3-difluoro-4-[(4-methylmorpholin-2-yl)methoxy]pyrrolidin-1-yl]-7-fluoropyrazolo[4,3-c]pyridin-2-yl]-1H-pyrimidine-2,4-dione is CN1CCOC(COC2CN(c3ncc(F)c4nn(-c5c[nH]c(=O)[nH]c5=O)cc34)CC2(F)F)C1.
What is the InChIKey of 5-[4-[3,3-difluoro-4-[(4-methylmorpholin-2-yl)methoxy]pyrrolidin-1-yl]-7-fluoropyrazolo[4,3-c]pyridin-2-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is BMTVVRMLBWWLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N7O4/c1-28-2-3-33-11(6-28)9-34-15-8-29(10-20(15,22)23)17-12-7-30(27-16(12)13(21)4-24-17)14-5-25-19(32)26-18(14)31/h4-5,7,11,15H,2-3,6,8-10H2,1H3,(H2,25,26,31,32).
What are the key properties of 5-[4-[3,3-difluoro-4-[(4-methylmorpholin-2-yl)methoxy]pyrrolidin-1-yl]-7-fluoropyrazolo[4,3-c]pyridin-2-yl]-1H-pyrimidine-2,4-dione?
5-[4-[3,3-difluoro-4-[(4-methylmorpholin-2-yl)methoxy]pyrrolidin-1-yl]-7-fluoropyrazolo[4,3-c]pyridin-2-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 481.44 g/mol, XLogP of 0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3,3-difluoro-4-[(4-methylmorpholin-2-yl)methoxy]pyrrolidin-1-yl]-7-fluoropyrazolo[4,3-c]pyridin-2-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 170606959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).