1-[4-amino-1-[4-(3,3-difluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one

C16H21F4N7O — CID 90862547

IUPAC1-[4-amino-1-[4-(3,3-difluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one
SMILESNC1CN(c2ncnc(N3CCC(F)(F)C3)n2)CC1N1CC(F)(F)CCC1=O
InChIInChI=1S/C16H21F4N7O/c17-15(18)2-1-12(28)27(8-15)11-6-26(5-10(11)21)14-23-9-22-13(24-14)25-4-3-16(19,20)7-25/h9-11H,1-8,21H2
InChIKeyUOCHFMVPMIYRHJ-UHFFFAOYSA-N
MW403.38 g/mol
LogP0.49
Rot. Bonds3

About 1-[4-amino-1-[4-(3,3-difluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one

1-[4-amino-1-[4-(3,3-difluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one (PubChem CID 90862547) has the molecular formula C16H21F4N7O and a molecular weight of 403.38 g/mol. Its IUPAC name is 1-[4-amino-1-[4-(3,3-difluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one.

Molecular Properties

Compound Name1-[4-amino-1-[4-(3,3-difluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one
PubChem CID90862547
Molecular FormulaC16H21F4N7O
Molecular Weight403.38 g/mol
Exact Mass403.17
IUPAC Name1-[4-amino-1-[4-(3,3-difluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one
SMILESNC1CN(c2ncnc(N3CCC(F)(F)C3)n2)CC1N1CC(F)(F)CCC1=O
InChIInChI=1S/C16H21F4N7O/c17-15(18)2-1-12(28)27(8-15)11-6-26(5-10(11)21)14-23-9-22-13(24-14)25-4-3-16(19,20)7-25/h9-11H,1-8,21H2
InChIKeyUOCHFMVPMIYRHJ-UHFFFAOYSA-N
XLogP0.49
TPSA91.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-amino-1-[4-(3,3-difluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-1-[4-(3,3-difluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one?
The IUPAC name of 1-[4-amino-1-[4-(3,3-difluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one (CID 90862547) is 1-[4-amino-1-[4-(3,3-difluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one.
What is the SMILES notation for 1-[4-amino-1-[4-(3,3-difluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one?
The canonical SMILES for 1-[4-amino-1-[4-(3,3-difluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one is NC1CN(c2ncnc(N3CCC(F)(F)C3)n2)CC1N1CC(F)(F)CCC1=O.
What is the InChIKey of 1-[4-amino-1-[4-(3,3-difluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one?
The InChIKey is UOCHFMVPMIYRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F4N7O/c17-15(18)2-1-12(28)27(8-15)11-6-26(5-10(11)21)14-23-9-22-13(24-14)25-4-3-16(19,20)7-25/h9-11H,1-8,21H2.
What are the key properties of 1-[4-amino-1-[4-(3,3-difluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one?
1-[4-amino-1-[4-(3,3-difluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one has a molecular weight of 403.38 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-1-[4-(3,3-difluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one is sourced from PubChem (CID 90862547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).