3-[[ethyl-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]carbamoyl]amino]-4,4,4-trifluorobutanoic acid

C22H24F3N5O4 — CID 164536502

IUPAC3-[[ethyl-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]carbamoyl]amino]-4,4,4-trifluorobutanoic acid
SMILESCCN(C(=O)NC(CC(=O)O)C(F)(F)F)[C@H](C)c1cccc(-c2cn3ccnc3c(OC)n2)c1
InChIInChI=1S/C22H24F3N5O4/c1-4-30(21(33)28-17(11-18(31)32)22(23,24)25)13(2)14-6-5-7-15(10-14)16-12-29-9-8-26-19(29)20(27-16)34-3/h5-10,12-13,17H,4,11H2,1-3H3,(H,28,33)(H,31,32)/t13-,17?/m1/s1
InChIKeyKKOOFMBUWRRUEP-FWJOYPJLSA-N
MW479.46 g/mol
LogP3.90
Rot. Bonds8

About 3-[[ethyl-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]carbamoyl]amino]-4,4,4-trifluorobutanoic acid

3-[[ethyl-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]carbamoyl]amino]-4,4,4-trifluorobutanoic acid (PubChem CID 164536502) has the molecular formula C22H24F3N5O4 and a molecular weight of 479.46 g/mol. Its IUPAC name is 3-[[ethyl-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]carbamoyl]amino]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-[[ethyl-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]carbamoyl]amino]-4,4,4-trifluorobutanoic acid
PubChem CID164536502
Molecular FormulaC22H24F3N5O4
Molecular Weight479.46 g/mol
Exact Mass479.18
IUPAC Name3-[[ethyl-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]carbamoyl]amino]-4,4,4-trifluorobutanoic acid
SMILESCCN(C(=O)NC(CC(=O)O)C(F)(F)F)[C@H](C)c1cccc(-c2cn3ccnc3c(OC)n2)c1
InChIInChI=1S/C22H24F3N5O4/c1-4-30(21(33)28-17(11-18(31)32)22(23,24)25)13(2)14-6-5-7-15(10-14)16-12-29-9-8-26-19(29)20(27-16)34-3/h5-10,12-13,17H,4,11H2,1-3H3,(H,28,33)(H,31,32)/t13-,17?/m1/s1
InChIKeyKKOOFMBUWRRUEP-FWJOYPJLSA-N
XLogP3.90
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(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-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-trifluorobut-3-en-2-yl)urea
CID 174220560
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-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-[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-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-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
1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1R)-1-[6-methoxy-5-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)pyridazin-3-yl]ethyl]urea
CID 164536318
1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[2,2,2-trifluoro-1-[8-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)imidazo[1,2-a]pyridin-6-yl]ethyl]urea
CID 164536470

Frequently Asked Questions

What is the IUPAC name of 3-[[ethyl-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]carbamoyl]amino]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-[[ethyl-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]carbamoyl]amino]-4,4,4-trifluorobutanoic acid (CID 164536502) is 3-[[ethyl-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]carbamoyl]amino]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-[[ethyl-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]carbamoyl]amino]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-[[ethyl-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]carbamoyl]amino]-4,4,4-trifluorobutanoic acid is CCN(C(=O)NC(CC(=O)O)C(F)(F)F)[C@H](C)c1cccc(-c2cn3ccnc3c(OC)n2)c1.
What is the InChIKey of 3-[[ethyl-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]carbamoyl]amino]-4,4,4-trifluorobutanoic acid?
The InChIKey is KKOOFMBUWRRUEP-FWJOYPJLSA-N. The full InChI is InChI=1S/C22H24F3N5O4/c1-4-30(21(33)28-17(11-18(31)32)22(23,24)25)13(2)14-6-5-7-15(10-14)16-12-29-9-8-26-19(29)20(27-16)34-3/h5-10,12-13,17H,4,11H2,1-3H3,(H,28,33)(H,31,32)/t13-,17?/m1/s1.
What are the key properties of 3-[[ethyl-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]carbamoyl]amino]-4,4,4-trifluorobutanoic acid?
3-[[ethyl-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]carbamoyl]amino]-4,4,4-trifluorobutanoic acid has a molecular weight of 479.46 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethyl-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]carbamoyl]amino]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 164536502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).