1-[3-[2-[(2R)-2-methylpyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]azetidin-1-yl]ethanone

C20H23F3N6O — CID 118873866

IUPAC1-[3-[2-[(2R)-2-methylpyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CCC[C@H]3C)n2)C1
InChIInChI=1S/C20H23F3N6O/c1-12-4-3-7-29(12)19-25-16(14-10-28(11-14)13(2)30)9-18(27-19)26-17-8-15(5-6-24-17)20(21,22)23/h5-6,8-9,12,14H,3-4,7,10-11H2,1-2H3,(H,24,25,26,27)/t12-/m1/s1
InChIKeyLMNWBWQILRGSAM-GFCCVEGCSA-N
MW420.44 g/mol
LogP3.57
Rot. Bonds4

About 1-[3-[2-[(2R)-2-methylpyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]azetidin-1-yl]ethanone

1-[3-[2-[(2R)-2-methylpyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]azetidin-1-yl]ethanone (PubChem CID 118873866) has the molecular formula C20H23F3N6O and a molecular weight of 420.44 g/mol. Its IUPAC name is 1-[3-[2-[(2R)-2-methylpyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[2-[(2R)-2-methylpyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]azetidin-1-yl]ethanone
PubChem CID118873866
Molecular FormulaC20H23F3N6O
Molecular Weight420.44 g/mol
Exact Mass420.19
IUPAC Name1-[3-[2-[(2R)-2-methylpyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CCC[C@H]3C)n2)C1
InChIInChI=1S/C20H23F3N6O/c1-12-4-3-7-29(12)19-25-16(14-10-28(11-14)13(2)30)9-18(27-19)26-17-8-15(5-6-24-17)20(21,22)23/h5-6,8-9,12,14H,3-4,7,10-11H2,1-2H3,(H,24,25,26,27)/t12-/m1/s1
InChIKeyLMNWBWQILRGSAM-GFCCVEGCSA-N
XLogP3.57
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[(2R)-2-methylpyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-[2-[(2R)-2-methylpyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]azetidin-1-yl]ethanone (CID 118873866) is 1-[3-[2-[(2R)-2-methylpyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[2-[(2R)-2-methylpyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[2-[(2R)-2-methylpyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]azetidin-1-yl]ethanone is CC(=O)N1CC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CCC[C@H]3C)n2)C1.
What is the InChIKey of 1-[3-[2-[(2R)-2-methylpyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]azetidin-1-yl]ethanone?
The InChIKey is LMNWBWQILRGSAM-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H23F3N6O/c1-12-4-3-7-29(12)19-25-16(14-10-28(11-14)13(2)30)9-18(27-19)26-17-8-15(5-6-24-17)20(21,22)23/h5-6,8-9,12,14H,3-4,7,10-11H2,1-2H3,(H,24,25,26,27)/t12-/m1/s1.
What are the key properties of 1-[3-[2-[(2R)-2-methylpyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]azetidin-1-yl]ethanone?
1-[3-[2-[(2R)-2-methylpyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]azetidin-1-yl]ethanone has a molecular weight of 420.44 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[(2R)-2-methylpyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]azetidin-1-yl]ethanone is sourced from PubChem (CID 118873866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).