1-[3-chloro-6-[(2R)-2-methylmorpholin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-[(1-ethylpyrazol-4-yl)methyl]-4-methylimidazol-2-one

C21H24ClF3N6O2 — CID 168862957

IUPAC1-[3-chloro-6-[(2R)-2-methylmorpholin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-[(1-ethylpyrazol-4-yl)methyl]-4-methylimidazol-2-one
SMILESCCn1cc(Cn2c(C)cn(-c3nc(N4CCO[C@H](C)C4)cc(C(F)(F)F)c3Cl)c2=O)cn1
InChIInChI=1S/C21H24ClF3N6O2/c1-4-29-11-15(8-26-29)12-30-13(2)9-31(20(30)32)19-18(22)16(21(23,24)25)7-17(27-19)28-5-6-33-14(3)10-28/h7-9,11,14H,4-6,10,12H2,1-3H3/t14-/m1/s1
InChIKeyCEDLBOXOYVHYPY-CQSZACIVSA-N
MW484.91 g/mol
LogP3.50
Rot. Bonds5

About 1-[3-chloro-6-[(2R)-2-methylmorpholin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-[(1-ethylpyrazol-4-yl)methyl]-4-methylimidazol-2-one

1-[3-chloro-6-[(2R)-2-methylmorpholin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-[(1-ethylpyrazol-4-yl)methyl]-4-methylimidazol-2-one (PubChem CID 168862957) has the molecular formula C21H24ClF3N6O2 and a molecular weight of 484.91 g/mol. Its IUPAC name is 1-[3-chloro-6-[(2R)-2-methylmorpholin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-[(1-ethylpyrazol-4-yl)methyl]-4-methylimidazol-2-one.

Molecular Properties

Compound Name1-[3-chloro-6-[(2R)-2-methylmorpholin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-[(1-ethylpyrazol-4-yl)methyl]-4-methylimidazol-2-one
PubChem CID168862957
Molecular FormulaC21H24ClF3N6O2
Molecular Weight484.91 g/mol
Exact Mass484.16
IUPAC Name1-[3-chloro-6-[(2R)-2-methylmorpholin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-[(1-ethylpyrazol-4-yl)methyl]-4-methylimidazol-2-one
SMILESCCn1cc(Cn2c(C)cn(-c3nc(N4CCO[C@H](C)C4)cc(C(F)(F)F)c3Cl)c2=O)cn1
InChIInChI=1S/C21H24ClF3N6O2/c1-4-29-11-15(8-26-29)12-30-13(2)9-31(20(30)32)19-18(22)16(21(23,24)25)7-17(27-19)28-5-6-33-14(3)10-28/h7-9,11,14H,4-6,10,12H2,1-3H3/t14-/m1/s1
InChIKeyCEDLBOXOYVHYPY-CQSZACIVSA-N
XLogP3.50
TPSA70.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.91
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-6-[(2R)-2-methylmorpholin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-[(1-ethylpyrazol-4-yl)methyl]-4-methylimidazol-2-one?
The IUPAC name of 1-[3-chloro-6-[(2R)-2-methylmorpholin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-[(1-ethylpyrazol-4-yl)methyl]-4-methylimidazol-2-one (CID 168862957) is 1-[3-chloro-6-[(2R)-2-methylmorpholin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-[(1-ethylpyrazol-4-yl)methyl]-4-methylimidazol-2-one.
What is the SMILES notation for 1-[3-chloro-6-[(2R)-2-methylmorpholin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-[(1-ethylpyrazol-4-yl)methyl]-4-methylimidazol-2-one?
The canonical SMILES for 1-[3-chloro-6-[(2R)-2-methylmorpholin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-[(1-ethylpyrazol-4-yl)methyl]-4-methylimidazol-2-one is CCn1cc(Cn2c(C)cn(-c3nc(N4CCO[C@H](C)C4)cc(C(F)(F)F)c3Cl)c2=O)cn1.
What is the InChIKey of 1-[3-chloro-6-[(2R)-2-methylmorpholin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-[(1-ethylpyrazol-4-yl)methyl]-4-methylimidazol-2-one?
The InChIKey is CEDLBOXOYVHYPY-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24ClF3N6O2/c1-4-29-11-15(8-26-29)12-30-13(2)9-31(20(30)32)19-18(22)16(21(23,24)25)7-17(27-19)28-5-6-33-14(3)10-28/h7-9,11,14H,4-6,10,12H2,1-3H3/t14-/m1/s1.
What are the key properties of 1-[3-chloro-6-[(2R)-2-methylmorpholin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-[(1-ethylpyrazol-4-yl)methyl]-4-methylimidazol-2-one?
1-[3-chloro-6-[(2R)-2-methylmorpholin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-[(1-ethylpyrazol-4-yl)methyl]-4-methylimidazol-2-one has a molecular weight of 484.91 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-6-[(2R)-2-methylmorpholin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-[(1-ethylpyrazol-4-yl)methyl]-4-methylimidazol-2-one is sourced from PubChem (CID 168862957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).