1-[(1R)-1-[3-(3-aminoimidazo[1,2-a]pyridin-6-yl)phenyl]ethyl]-1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea

C23H25F6N5O — CID 164536441

IUPAC1-[(1R)-1-[3-(3-aminoimidazo[1,2-a]pyridin-6-yl)phenyl]ethyl]-1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea
SMILESCCN(C(=O)N[C@@H](CCC(F)(F)F)C(F)(F)F)[C@H](C)c1cccc(-c2ccc3ncc(N)n3c2)c1
InChIInChI=1S/C23H25F6N5O/c1-3-33(21(35)32-18(23(27,28)29)9-10-22(24,25)26)14(2)15-5-4-6-16(11-15)17-7-8-20-31-12-19(30)34(20)13-17/h4-8,11-14,18H,3,9-10,30H2,1-2H3,(H,32,35)/t14-,18+/m1/s1
InChIKeyJPHJBIUEAZGIJK-KDOFPFPSSA-N
MW501.48 g/mol
LogP5.95
Rot. Bonds7

About 1-[(1R)-1-[3-(3-aminoimidazo[1,2-a]pyridin-6-yl)phenyl]ethyl]-1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea

1-[(1R)-1-[3-(3-aminoimidazo[1,2-a]pyridin-6-yl)phenyl]ethyl]-1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea (PubChem CID 164536441) has the molecular formula C23H25F6N5O and a molecular weight of 501.48 g/mol. Its IUPAC name is 1-[(1R)-1-[3-(3-aminoimidazo[1,2-a]pyridin-6-yl)phenyl]ethyl]-1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea.

Molecular Properties

Compound Name1-[(1R)-1-[3-(3-aminoimidazo[1,2-a]pyridin-6-yl)phenyl]ethyl]-1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea
PubChem CID164536441
Molecular FormulaC23H25F6N5O
Molecular Weight501.48 g/mol
Exact Mass501.20
IUPAC Name1-[(1R)-1-[3-(3-aminoimidazo[1,2-a]pyridin-6-yl)phenyl]ethyl]-1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea
SMILESCCN(C(=O)N[C@@H](CCC(F)(F)F)C(F)(F)F)[C@H](C)c1cccc(-c2ccc3ncc(N)n3c2)c1
InChIInChI=1S/C23H25F6N5O/c1-3-33(21(35)32-18(23(27,28)29)9-10-22(24,25)26)14(2)15-5-4-6-16(11-15)17-7-8-20-31-12-19(30)34(20)13-17/h4-8,11-14,18H,3,9-10,30H2,1-2H3,(H,32,35)/t14-,18+/m1/s1
InChIKeyJPHJBIUEAZGIJK-KDOFPFPSSA-N
XLogP5.95
TPSA75.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.48
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[3-(3-aminoimidazo[1,2-a]pyridin-6-yl)phenyl]ethyl]-1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea?
The IUPAC name of 1-[(1R)-1-[3-(3-aminoimidazo[1,2-a]pyridin-6-yl)phenyl]ethyl]-1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea (CID 164536441) is 1-[(1R)-1-[3-(3-aminoimidazo[1,2-a]pyridin-6-yl)phenyl]ethyl]-1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea.
What is the SMILES notation for 1-[(1R)-1-[3-(3-aminoimidazo[1,2-a]pyridin-6-yl)phenyl]ethyl]-1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea?
The canonical SMILES for 1-[(1R)-1-[3-(3-aminoimidazo[1,2-a]pyridin-6-yl)phenyl]ethyl]-1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea is CCN(C(=O)N[C@@H](CCC(F)(F)F)C(F)(F)F)[C@H](C)c1cccc(-c2ccc3ncc(N)n3c2)c1.
What is the InChIKey of 1-[(1R)-1-[3-(3-aminoimidazo[1,2-a]pyridin-6-yl)phenyl]ethyl]-1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea?
The InChIKey is JPHJBIUEAZGIJK-KDOFPFPSSA-N. The full InChI is InChI=1S/C23H25F6N5O/c1-3-33(21(35)32-18(23(27,28)29)9-10-22(24,25)26)14(2)15-5-4-6-16(11-15)17-7-8-20-31-12-19(30)34(20)13-17/h4-8,11-14,18H,3,9-10,30H2,1-2H3,(H,32,35)/t14-,18+/m1/s1.
What are the key properties of 1-[(1R)-1-[3-(3-aminoimidazo[1,2-a]pyridin-6-yl)phenyl]ethyl]-1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea?
1-[(1R)-1-[3-(3-aminoimidazo[1,2-a]pyridin-6-yl)phenyl]ethyl]-1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea has a molecular weight of 501.48 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[3-(3-aminoimidazo[1,2-a]pyridin-6-yl)phenyl]ethyl]-1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea is sourced from PubChem (CID 164536441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).