1-(3,3-difluoropyrrolidin-1-yl)-3-[(5-fluoropyrimidin-2-yl)amino]-2-(oxan-4-yl)propan-1-one

C16H21F3N4O2 — CID 154767285

IUPAC1-(3,3-difluoropyrrolidin-1-yl)-3-[(5-fluoropyrimidin-2-yl)amino]-2-(oxan-4-yl)propan-1-one
SMILESO=C(C(CNc1ncc(F)cn1)C1CCOCC1)N1CCC(F)(F)C1
InChIInChI=1S/C16H21F3N4O2/c17-12-7-20-15(21-8-12)22-9-13(11-1-5-25-6-2-11)14(24)23-4-3-16(18,19)10-23/h7-8,11,13H,1-6,9-10H2,(H,20,21,22)
InChIKeyOXBKLDHJVKBPHL-UHFFFAOYSA-N
MW358.36 g/mol
LogP1.94
Rot. Bonds5

About 1-(3,3-difluoropyrrolidin-1-yl)-3-[(5-fluoropyrimidin-2-yl)amino]-2-(oxan-4-yl)propan-1-one

1-(3,3-difluoropyrrolidin-1-yl)-3-[(5-fluoropyrimidin-2-yl)amino]-2-(oxan-4-yl)propan-1-one (PubChem CID 154767285) has the molecular formula C16H21F3N4O2 and a molecular weight of 358.36 g/mol. Its IUPAC name is 1-(3,3-difluoropyrrolidin-1-yl)-3-[(5-fluoropyrimidin-2-yl)amino]-2-(oxan-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(3,3-difluoropyrrolidin-1-yl)-3-[(5-fluoropyrimidin-2-yl)amino]-2-(oxan-4-yl)propan-1-one
PubChem CID154767285
Molecular FormulaC16H21F3N4O2
Molecular Weight358.36 g/mol
Exact Mass358.16
IUPAC Name1-(3,3-difluoropyrrolidin-1-yl)-3-[(5-fluoropyrimidin-2-yl)amino]-2-(oxan-4-yl)propan-1-one
SMILESO=C(C(CNc1ncc(F)cn1)C1CCOCC1)N1CCC(F)(F)C1
InChIInChI=1S/C16H21F3N4O2/c17-12-7-20-15(21-8-12)22-9-13(11-1-5-25-6-2-11)14(24)23-4-3-16(18,19)10-23/h7-8,11,13H,1-6,9-10H2,(H,20,21,22)
InChIKeyOXBKLDHJVKBPHL-UHFFFAOYSA-N
XLogP1.94
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoropyrrolidin-1-yl)-3-[(5-fluoropyrimidin-2-yl)amino]-2-(oxan-4-yl)propan-1-one?
The IUPAC name of 1-(3,3-difluoropyrrolidin-1-yl)-3-[(5-fluoropyrimidin-2-yl)amino]-2-(oxan-4-yl)propan-1-one (CID 154767285) is 1-(3,3-difluoropyrrolidin-1-yl)-3-[(5-fluoropyrimidin-2-yl)amino]-2-(oxan-4-yl)propan-1-one.
What is the SMILES notation for 1-(3,3-difluoropyrrolidin-1-yl)-3-[(5-fluoropyrimidin-2-yl)amino]-2-(oxan-4-yl)propan-1-one?
The canonical SMILES for 1-(3,3-difluoropyrrolidin-1-yl)-3-[(5-fluoropyrimidin-2-yl)amino]-2-(oxan-4-yl)propan-1-one is O=C(C(CNc1ncc(F)cn1)C1CCOCC1)N1CCC(F)(F)C1.
What is the InChIKey of 1-(3,3-difluoropyrrolidin-1-yl)-3-[(5-fluoropyrimidin-2-yl)amino]-2-(oxan-4-yl)propan-1-one?
The InChIKey is OXBKLDHJVKBPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4O2/c17-12-7-20-15(21-8-12)22-9-13(11-1-5-25-6-2-11)14(24)23-4-3-16(18,19)10-23/h7-8,11,13H,1-6,9-10H2,(H,20,21,22).
What are the key properties of 1-(3,3-difluoropyrrolidin-1-yl)-3-[(5-fluoropyrimidin-2-yl)amino]-2-(oxan-4-yl)propan-1-one?
1-(3,3-difluoropyrrolidin-1-yl)-3-[(5-fluoropyrimidin-2-yl)amino]-2-(oxan-4-yl)propan-1-one has a molecular weight of 358.36 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoropyrrolidin-1-yl)-3-[(5-fluoropyrimidin-2-yl)amino]-2-(oxan-4-yl)propan-1-one is sourced from PubChem (CID 154767285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).