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

C22H24F3N5O2 — CID 174220560

IUPAC1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-(1,1,1-trifluorobut-3-en-2-yl)urea
SMILESC=CC(NC(=O)N(CC)[C@H](C)c1cccc(-c2cn3ccnc3c(OC)n2)c1)C(F)(F)F
InChIInChI=1S/C22H24F3N5O2/c1-5-18(22(23,24)25)28-21(31)30(6-2)14(3)15-8-7-9-16(12-15)17-13-29-11-10-26-19(29)20(27-17)32-4/h5,7-14,18H,1,6H2,2-4H3,(H,28,31)/t14-,18?/m1/s1
InChIKeyAPEMWSXCQUCMFQ-IKJXHCRLSA-N
MW447.46 g/mol
LogP4.61
Rot. Bonds7

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

1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-(1,1,1-trifluorobut-3-en-2-yl)urea (PubChem CID 174220560) has the molecular formula C22H24F3N5O2 and a molecular weight of 447.46 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-trifluorobut-3-en-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-trifluorobut-3-en-2-yl)urea
PubChem CID174220560
Molecular FormulaC22H24F3N5O2
Molecular Weight447.46 g/mol
Exact Mass447.19
IUPAC Name1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-(1,1,1-trifluorobut-3-en-2-yl)urea
SMILESC=CC(NC(=O)N(CC)[C@H](C)c1cccc(-c2cn3ccnc3c(OC)n2)c1)C(F)(F)F
InChIInChI=1S/C22H24F3N5O2/c1-5-18(22(23,24)25)28-21(31)30(6-2)14(3)15-8-7-9-16(12-15)17-13-29-11-10-26-19(29)20(27-17)32-4/h5,7-14,18H,1,6H2,2-4H3,(H,28,31)/t14-,18?/m1/s1
InChIKeyAPEMWSXCQUCMFQ-IKJXHCRLSA-N
XLogP4.61
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[ethyl-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]carbamoyl]amino]-4,4,4-trifluorobutanoic acid
CID 164536502
3-[[ethyl-[1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]carbamoyl]amino]-4,4,4-trifluoro-N,N-dimethylbutanamide
CID 174220194
1-ethyl-1-[1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-(6,6,6-trifluoro-5-methylhexan-3-yl)urea
CID 174220519
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
1-[1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-1-propyl-3-(6,6,6-trifluorohexan-3-yl)urea
CID 174220180
3-[1-(4,4-difluorooxan-2-yl)-2,2,2-trifluoroethyl]-1-ethyl-1-[1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea
CID 174220142
1-(2,2-difluoroethyl)-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea
CID 164536343
1-ethyl-1-[[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]methyl]-3-[(2S)-1,1,1-trifluoro-4-methylpent-3-en-2-yl]urea
CID 164536617
1-ethyl-3-(1,1,1,5,5,5-hexafluoropentan-2-yl)-1-[1-[4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea
CID 174220063
1-ethyl-3-(1,1,1,5,5,5-hexafluoropentan-2-yl)-1-[(1R)-1-[6-methoxy-5-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-3-pyridinyl]ethyl]urea
CID 174220373
1-ethyl-1-[(1R)-1-[3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-(6,6,6-trifluorohexan-3-yl)urea
CID 174220587
1-ethyl-3-(1,1,1,5,5,5-hexafluoro-4-methylpentan-2-yl)-1-[[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]methyl]urea
CID 164536644

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-trifluorobut-3-en-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-trifluorobut-3-en-2-yl)urea (CID 174220560) is 1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-(1,1,1-trifluorobut-3-en-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-trifluorobut-3-en-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-trifluorobut-3-en-2-yl)urea is C=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-trifluorobut-3-en-2-yl)urea?
The InChIKey is APEMWSXCQUCMFQ-IKJXHCRLSA-N. The full InChI is InChI=1S/C22H24F3N5O2/c1-5-18(22(23,24)25)28-21(31)30(6-2)14(3)15-8-7-9-16(12-15)17-13-29-11-10-26-19(29)20(27-17)32-4/h5,7-14,18H,1,6H2,2-4H3,(H,28,31)/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-trifluorobut-3-en-2-yl)urea?
1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-(1,1,1-trifluorobut-3-en-2-yl)urea has a molecular weight of 447.46 g/mol, XLogP of 4.61, 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-trifluorobut-3-en-2-yl)urea is sourced from PubChem (CID 174220560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).