3-[(1S)-1-(3,3-difluorocyclohexyl)-2,2,2-trifluoroethyl]-1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea

C26H30F5N5O2 — CID 164536581

IUPAC3-[(1S)-1-(3,3-difluorocyclohexyl)-2,2,2-trifluoroethyl]-1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea
SMILESCCN(C(=O)N[C@@H](C1CCCC(F)(F)C1)C(F)(F)F)[C@H](C)c1cccc(-c2cn3ccnc3c(OC)n2)c1
InChIInChI=1S/C26H30F5N5O2/c1-4-36(24(37)34-21(26(29,30)31)19-9-6-10-25(27,28)14-19)16(2)17-7-5-8-18(13-17)20-15-35-12-11-32-22(35)23(33-20)38-3/h5,7-8,11-13,15-16,19,21H,4,6,9-10,14H2,1-3H3,(H,34,37)/t16-,19?,21+/m1/s1
InChIKeyASMFYWPVOKVIDT-SZBOGAFOSA-N
MW539.55 g/mol
LogP6.25
Rot. Bonds7

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

3-[(1S)-1-(3,3-difluorocyclohexyl)-2,2,2-trifluoroethyl]-1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea (PubChem CID 164536581) has the molecular formula C26H30F5N5O2 and a molecular weight of 539.55 g/mol. Its IUPAC name is 3-[(1S)-1-(3,3-difluorocyclohexyl)-2,2,2-trifluoroethyl]-1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea.

Molecular Properties

Compound Name3-[(1S)-1-(3,3-difluorocyclohexyl)-2,2,2-trifluoroethyl]-1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea
PubChem CID164536581
Molecular FormulaC26H30F5N5O2
Molecular Weight539.55 g/mol
Exact Mass539.23
IUPAC Name3-[(1S)-1-(3,3-difluorocyclohexyl)-2,2,2-trifluoroethyl]-1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea
SMILESCCN(C(=O)N[C@@H](C1CCCC(F)(F)C1)C(F)(F)F)[C@H](C)c1cccc(-c2cn3ccnc3c(OC)n2)c1
InChIInChI=1S/C26H30F5N5O2/c1-4-36(24(37)34-21(26(29,30)31)19-9-6-10-25(27,28)14-19)16(2)17-7-5-8-18(13-17)20-15-35-12-11-32-22(35)23(33-20)38-3/h5,7-8,11-13,15-16,19,21H,4,6,9-10,14H2,1-3H3,(H,34,37)/t16-,19?,21+/m1/s1
InChIKeyASMFYWPVOKVIDT-SZBOGAFOSA-N
XLogP6.25
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.55
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(1S)-1-(3,3-difluorocyclohexyl)-2,2,2-trifluoroethyl]-1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(3,3-difluorocyclohexyl)-2,2,2-trifluoroethyl]-1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea?
The IUPAC name of 3-[(1S)-1-(3,3-difluorocyclohexyl)-2,2,2-trifluoroethyl]-1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea (CID 164536581) is 3-[(1S)-1-(3,3-difluorocyclohexyl)-2,2,2-trifluoroethyl]-1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea.
What is the SMILES notation for 3-[(1S)-1-(3,3-difluorocyclohexyl)-2,2,2-trifluoroethyl]-1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea?
The canonical SMILES for 3-[(1S)-1-(3,3-difluorocyclohexyl)-2,2,2-trifluoroethyl]-1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea is CCN(C(=O)N[C@@H](C1CCCC(F)(F)C1)C(F)(F)F)[C@H](C)c1cccc(-c2cn3ccnc3c(OC)n2)c1.
What is the InChIKey of 3-[(1S)-1-(3,3-difluorocyclohexyl)-2,2,2-trifluoroethyl]-1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea?
The InChIKey is ASMFYWPVOKVIDT-SZBOGAFOSA-N. The full InChI is InChI=1S/C26H30F5N5O2/c1-4-36(24(37)34-21(26(29,30)31)19-9-6-10-25(27,28)14-19)16(2)17-7-5-8-18(13-17)20-15-35-12-11-32-22(35)23(33-20)38-3/h5,7-8,11-13,15-16,19,21H,4,6,9-10,14H2,1-3H3,(H,34,37)/t16-,19?,21+/m1/s1.
What are the key properties of 3-[(1S)-1-(3,3-difluorocyclohexyl)-2,2,2-trifluoroethyl]-1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea?
3-[(1S)-1-(3,3-difluorocyclohexyl)-2,2,2-trifluoroethyl]-1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea has a molecular weight of 539.55 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(3,3-difluorocyclohexyl)-2,2,2-trifluoroethyl]-1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea is sourced from PubChem (CID 164536581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).