1-(4-fluorophenyl)-3-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea

C29H31F4N9O4S — CID 72549555

IUPAC1-(4-fluorophenyl)-3-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea
SMILESCS(=O)(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(NC(=O)Nc5ccc(F)cc5)cc4C(F)(F)F)nn3c2)CC1
InChIInChI=1S/C29H31F4N9O4S/c1-47(44,45)41-8-6-39(7-9-41)17-19-14-24-27(40-10-12-46-13-11-40)37-26(38-42(24)18-19)22-16-34-25(15-23(22)29(31,32)33)36-28(43)35-21-4-2-20(30)3-5-21/h2-5,14-16,18H,6-13,17H2,1H3,(H2,34,35,36,43)
InChIKeyHJCORAKOKHFQME-UHFFFAOYSA-N
MW677.69 g/mol
LogP3.51
Rot. Bonds7

About 1-(4-fluorophenyl)-3-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea

1-(4-fluorophenyl)-3-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea (PubChem CID 72549555) has the molecular formula C29H31F4N9O4S and a molecular weight of 677.69 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea
PubChem CID72549555
Molecular FormulaC29H31F4N9O4S
Molecular Weight677.69 g/mol
Exact Mass677.22
IUPAC Name1-(4-fluorophenyl)-3-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea
SMILESCS(=O)(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(NC(=O)Nc5ccc(F)cc5)cc4C(F)(F)F)nn3c2)CC1
InChIInChI=1S/C29H31F4N9O4S/c1-47(44,45)41-8-6-39(7-9-41)17-19-14-24-27(40-10-12-46-13-11-40)37-26(38-42(24)18-19)22-16-34-25(15-23(22)29(31,32)33)36-28(43)35-21-4-2-20(30)3-5-21/h2-5,14-16,18H,6-13,17H2,1H3,(H2,34,35,36,43)
InChIKeyHJCORAKOKHFQME-UHFFFAOYSA-N
XLogP3.51
TPSA137.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.69
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea (CID 72549555) is 1-(4-fluorophenyl)-3-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea is CS(=O)(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(NC(=O)Nc5ccc(F)cc5)cc4C(F)(F)F)nn3c2)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea?
The InChIKey is HJCORAKOKHFQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N9O4S/c1-47(44,45)41-8-6-39(7-9-41)17-19-14-24-27(40-10-12-46-13-11-40)37-26(38-42(24)18-19)22-16-34-25(15-23(22)29(31,32)33)36-28(43)35-21-4-2-20(30)3-5-21/h2-5,14-16,18H,6-13,17H2,1H3,(H2,34,35,36,43).
What are the key properties of 1-(4-fluorophenyl)-3-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea?
1-(4-fluorophenyl)-3-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea has a molecular weight of 677.69 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea is sourced from PubChem (CID 72549555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).