3-[4-[cyclopropyl-(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C19H26F3N5O2 — CID 126891293

IUPAC3-[4-[cyclopropyl-(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCOc1cc(N(C2CC2)C2CCN(C3CCN(CC(F)(F)F)C3=O)CC2)ncn1
InChIInChI=1S/C19H26F3N5O2/c1-29-17-10-16(23-12-24-17)27(13-2-3-13)14-4-7-25(8-5-14)15-6-9-26(18(15)28)11-19(20,21)22/h10,12-15H,2-9,11H2,1H3
InChIKeyAQSFECCWVXUUGB-UHFFFAOYSA-N
MW413.44 g/mol
LogP2.08
Rot. Bonds6

About 3-[4-[cyclopropyl-(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

3-[4-[cyclopropyl-(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 126891293) has the molecular formula C19H26F3N5O2 and a molecular weight of 413.44 g/mol. Its IUPAC name is 3-[4-[cyclopropyl-(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-[cyclopropyl-(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID126891293
Molecular FormulaC19H26F3N5O2
Molecular Weight413.44 g/mol
Exact Mass413.20
IUPAC Name3-[4-[cyclopropyl-(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCOc1cc(N(C2CC2)C2CCN(C3CCN(CC(F)(F)F)C3=O)CC2)ncn1
InChIInChI=1S/C19H26F3N5O2/c1-29-17-10-16(23-12-24-17)27(13-2-3-13)14-4-7-25(8-5-14)15-6-9-26(18(15)28)11-19(20,21)22/h10,12-15H,2-9,11H2,1H3
InChIKeyAQSFECCWVXUUGB-UHFFFAOYSA-N
XLogP2.08
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[cyclopropyl-(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of 3-[4-[cyclopropyl-(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 126891293) is 3-[4-[cyclopropyl-(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[4-[cyclopropyl-(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[4-[cyclopropyl-(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is COc1cc(N(C2CC2)C2CCN(C3CCN(CC(F)(F)F)C3=O)CC2)ncn1.
What is the InChIKey of 3-[4-[cyclopropyl-(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is AQSFECCWVXUUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N5O2/c1-29-17-10-16(23-12-24-17)27(13-2-3-13)14-4-7-25(8-5-14)15-6-9-26(18(15)28)11-19(20,21)22/h10,12-15H,2-9,11H2,1H3.
What are the key properties of 3-[4-[cyclopropyl-(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
3-[4-[cyclopropyl-(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 413.44 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[cyclopropyl-(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 126891293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).