1-(4-acetylphenyl)-3-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]urea

C24H21F2N7O2 — CID 155665038

IUPAC1-(4-acetylphenyl)-3-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]urea
SMILESCC(=O)c1ccc(NC(=O)Nc2nnc3cnc(N4CCC[C@@H]4c4cc(F)ccc4F)cn23)cc1
InChIInChI=1S/C24H21F2N7O2/c1-14(34)15-4-7-17(8-5-15)28-24(35)29-23-31-30-21-12-27-22(13-33(21)23)32-10-2-3-20(32)18-11-16(25)6-9-19(18)26/h4-9,11-13,20H,2-3,10H2,1H3,(H2,28,29,31,35)/t20-/m1/s1
InChIKeyQLHWDPALOJAAFO-HXUWFJFHSA-N
MW477.48 g/mol
LogP4.59
Rot. Bonds5

About 1-(4-acetylphenyl)-3-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]urea

1-(4-acetylphenyl)-3-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]urea (PubChem CID 155665038) has the molecular formula C24H21F2N7O2 and a molecular weight of 477.48 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]urea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]urea
PubChem CID155665038
Molecular FormulaC24H21F2N7O2
Molecular Weight477.48 g/mol
Exact Mass477.17
IUPAC Name1-(4-acetylphenyl)-3-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]urea
SMILESCC(=O)c1ccc(NC(=O)Nc2nnc3cnc(N4CCC[C@@H]4c4cc(F)ccc4F)cn23)cc1
InChIInChI=1S/C24H21F2N7O2/c1-14(34)15-4-7-17(8-5-15)28-24(35)29-23-31-30-21-12-27-22(13-33(21)23)32-10-2-3-20(32)18-11-16(25)6-9-19(18)26/h4-9,11-13,20H,2-3,10H2,1H3,(H2,28,29,31,35)/t20-/m1/s1
InChIKeyQLHWDPALOJAAFO-HXUWFJFHSA-N
XLogP4.59
TPSA104.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 67331507
1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(4-methoxyphenyl)urea
CID 58334478
1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-phenylurea
CID 45273998
N-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]acetamide
CID 67308144
1-[1-[5-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]ethanone
CID 166802187
2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetic acid
CID 58386308
1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 58334481
6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide
CID 166846365
1-tert-butyl-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]urea
CID 46188752
N-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-methylpyrrolidine-1-carboxamide
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CID 144985682
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CID 67330295

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]urea?
The IUPAC name of 1-(4-acetylphenyl)-3-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]urea (CID 155665038) is 1-(4-acetylphenyl)-3-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]urea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]urea?
The canonical SMILES for 1-(4-acetylphenyl)-3-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]urea is CC(=O)c1ccc(NC(=O)Nc2nnc3cnc(N4CCC[C@@H]4c4cc(F)ccc4F)cn23)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]urea?
The InChIKey is QLHWDPALOJAAFO-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H21F2N7O2/c1-14(34)15-4-7-17(8-5-15)28-24(35)29-23-31-30-21-12-27-22(13-33(21)23)32-10-2-3-20(32)18-11-16(25)6-9-19(18)26/h4-9,11-13,20H,2-3,10H2,1H3,(H2,28,29,31,35)/t20-/m1/s1.
What are the key properties of 1-(4-acetylphenyl)-3-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]urea?
1-(4-acetylphenyl)-3-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]urea has a molecular weight of 477.48 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]urea is sourced from PubChem (CID 155665038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).