1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-(1,1,1-trifluoro-3-isocyanopropan-2-yl)urea

C22H23F3N6O2 — CID 171401193

IUPAC1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-(1,1,1-trifluoro-3-isocyanopropan-2-yl)urea
SMILES[C-]#[N+]CC(NC(=O)N(CC)[C@H](C)c1cccc(-c2cn3ccnc3c(OC)n2)c1)C(F)(F)F
InChIInChI=1S/C22H23F3N6O2/c1-5-31(21(32)29-18(12-26-3)22(23,24)25)14(2)15-7-6-8-16(11-15)17-13-30-10-9-27-19(30)20(28-17)33-4/h6-11,13-14,18H,5,12H2,1-2,4H3,(H,29,32)/t14-,18?/m1/s1
InChIKeyWFHLRMMSFPUDKJ-IKJXHCRLSA-N
MW460.46 g/mol
LogP4.35
Rot. Bonds7

About 1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-(1,1,1-trifluoro-3-isocyanopropan-2-yl)urea

1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-(1,1,1-trifluoro-3-isocyanopropan-2-yl)urea (PubChem CID 171401193) has the molecular formula C22H23F3N6O2 and a molecular weight of 460.46 g/mol. Its IUPAC name is 1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-(1,1,1-trifluoro-3-isocyanopropan-2-yl)urea.

Molecular Properties

Compound Name1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-(1,1,1-trifluoro-3-isocyanopropan-2-yl)urea
PubChem CID171401193
Molecular FormulaC22H23F3N6O2
Molecular Weight460.46 g/mol
Exact Mass460.18
IUPAC Name1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-(1,1,1-trifluoro-3-isocyanopropan-2-yl)urea
SMILES[C-]#[N+]CC(NC(=O)N(CC)[C@H](C)c1cccc(-c2cn3ccnc3c(OC)n2)c1)C(F)(F)F
InChIInChI=1S/C22H23F3N6O2/c1-5-31(21(32)29-18(12-26-3)22(23,24)25)14(2)15-7-6-8-16(11-15)17-13-30-10-9-27-19(30)20(28-17)33-4/h6-11,13-14,18H,5,12H2,1-2,4H3,(H,29,32)/t14-,18?/m1/s1
InChIKeyWFHLRMMSFPUDKJ-IKJXHCRLSA-N
XLogP4.35
TPSA76.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-(1,1,1-trifluoro-3-isocyanopropan-2-yl)urea?
The IUPAC name of 1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-(1,1,1-trifluoro-3-isocyanopropan-2-yl)urea (CID 171401193) is 1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-(1,1,1-trifluoro-3-isocyanopropan-2-yl)urea.
What is the SMILES notation for 1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-(1,1,1-trifluoro-3-isocyanopropan-2-yl)urea?
The canonical SMILES for 1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-(1,1,1-trifluoro-3-isocyanopropan-2-yl)urea is [C-]#[N+]CC(NC(=O)N(CC)[C@H](C)c1cccc(-c2cn3ccnc3c(OC)n2)c1)C(F)(F)F.
What is the InChIKey of 1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-(1,1,1-trifluoro-3-isocyanopropan-2-yl)urea?
The InChIKey is WFHLRMMSFPUDKJ-IKJXHCRLSA-N. The full InChI is InChI=1S/C22H23F3N6O2/c1-5-31(21(32)29-18(12-26-3)22(23,24)25)14(2)15-7-6-8-16(11-15)17-13-30-10-9-27-19(30)20(28-17)33-4/h6-11,13-14,18H,5,12H2,1-2,4H3,(H,29,32)/t14-,18?/m1/s1.
What are the key properties of 1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-(1,1,1-trifluoro-3-isocyanopropan-2-yl)urea?
1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-(1,1,1-trifluoro-3-isocyanopropan-2-yl)urea has a molecular weight of 460.46 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-(1,1,1-trifluoro-3-isocyanopropan-2-yl)urea is sourced from PubChem (CID 171401193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).