1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1R)-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea

C23H26F6N6O3 — CID 164536645

IUPAC1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1R)-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea
SMILESCCN(C(=O)N[C@@H](CCC(F)(F)F)C(F)(F)F)[C@H](C)c1cc(-c2cn3ccnc3c(OC)n2)c(OC)cn1
InChIInChI=1S/C23H26F6N6O3/c1-5-35(21(36)33-18(23(27,28)29)6-7-22(24,25)26)13(2)15-10-14(17(37-3)11-31-15)16-12-34-9-8-30-19(34)20(32-16)38-4/h8-13,18H,5-7H2,1-4H3,(H,33,36)/t13-,18+/m1/s1
InChIKeyITBXEGSPKUHVQU-ACJLOTCBSA-N
MW548.49 g/mol
LogP5.17
Rot. Bonds9

About 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1R)-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea

1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1R)-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea (PubChem CID 164536645) has the molecular formula C23H26F6N6O3 and a molecular weight of 548.49 g/mol. Its IUPAC name is 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1R)-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1R)-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea
PubChem CID164536645
Molecular FormulaC23H26F6N6O3
Molecular Weight548.49 g/mol
Exact Mass548.20
IUPAC Name1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1R)-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea
SMILESCCN(C(=O)N[C@@H](CCC(F)(F)F)C(F)(F)F)[C@H](C)c1cc(-c2cn3ccnc3c(OC)n2)c(OC)cn1
InChIInChI=1S/C23H26F6N6O3/c1-5-35(21(36)33-18(23(27,28)29)6-7-22(24,25)26)13(2)15-10-14(17(37-3)11-31-15)16-12-34-9-8-30-19(34)20(32-16)38-4/h8-13,18H,5-7H2,1-4H3,(H,33,36)/t13-,18+/m1/s1
InChIKeyITBXEGSPKUHVQU-ACJLOTCBSA-N
XLogP5.17
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.49
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1R)-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1R)-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea?
The IUPAC name of 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1R)-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea (CID 164536645) is 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1R)-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea.
What is the SMILES notation for 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1R)-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea?
The canonical SMILES for 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1R)-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea is CCN(C(=O)N[C@@H](CCC(F)(F)F)C(F)(F)F)[C@H](C)c1cc(-c2cn3ccnc3c(OC)n2)c(OC)cn1.
What is the InChIKey of 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1R)-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea?
The InChIKey is ITBXEGSPKUHVQU-ACJLOTCBSA-N. The full InChI is InChI=1S/C23H26F6N6O3/c1-5-35(21(36)33-18(23(27,28)29)6-7-22(24,25)26)13(2)15-10-14(17(37-3)11-31-15)16-12-34-9-8-30-19(34)20(32-16)38-4/h8-13,18H,5-7H2,1-4H3,(H,33,36)/t13-,18+/m1/s1.
What are the key properties of 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1R)-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea?
1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1R)-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea has a molecular weight of 548.49 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1R)-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea is sourced from PubChem (CID 164536645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).