1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one

C18H23F5N6O — CID 68843910

IUPAC1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one
SMILESN[C@H]1CN(c2cc(N3CCC(F)(F)C3)nc(C(F)(F)F)n2)C[C@@H]1N1CCCCC1=O
InChIInChI=1S/C18H23F5N6O/c19-17(20)4-6-27(10-17)13-7-14(26-16(25-13)18(21,22)23)28-8-11(24)12(9-28)29-5-2-1-3-15(29)30/h7,11-12H,1-6,8-10,24H2/t11-,12-/m0/s1
InChIKeyARDFQANKTIBXCF-RYUDHWBXSA-N
MW434.41 g/mol
LogP1.87
Rot. Bonds3

About 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one

1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one (PubChem CID 68843910) has the molecular formula C18H23F5N6O and a molecular weight of 434.41 g/mol. Its IUPAC name is 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one.

Molecular Properties

Compound Name1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one
PubChem CID68843910
Molecular FormulaC18H23F5N6O
Molecular Weight434.41 g/mol
Exact Mass434.19
IUPAC Name1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one
SMILESN[C@H]1CN(c2cc(N3CCC(F)(F)C3)nc(C(F)(F)F)n2)C[C@@H]1N1CCCCC1=O
InChIInChI=1S/C18H23F5N6O/c19-17(20)4-6-27(10-17)13-7-14(26-16(25-13)18(21,22)23)28-8-11(24)12(9-28)29-5-2-1-3-15(29)30/h7,11-12H,1-6,8-10,24H2/t11-,12-/m0/s1
InChIKeyARDFQANKTIBXCF-RYUDHWBXSA-N
XLogP1.87
TPSA78.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one?
The IUPAC name of 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one (CID 68843910) is 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one.
What is the SMILES notation for 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one?
The canonical SMILES for 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one is N[C@H]1CN(c2cc(N3CCC(F)(F)C3)nc(C(F)(F)F)n2)C[C@@H]1N1CCCCC1=O.
What is the InChIKey of 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one?
The InChIKey is ARDFQANKTIBXCF-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H23F5N6O/c19-17(20)4-6-27(10-17)13-7-14(26-16(25-13)18(21,22)23)28-8-11(24)12(9-28)29-5-2-1-3-15(29)30/h7,11-12H,1-6,8-10,24H2/t11-,12-/m0/s1.
What are the key properties of 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one?
1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one has a molecular weight of 434.41 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one is sourced from PubChem (CID 68843910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).