N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[4-(2-methylsulfonylethylamino)cyclohexyl]oxypyrrolo[2,1-f][1,2,4]triazin-4-amine

C29H32FN7O3S — CID 11497901

IUPACN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[4-(2-methylsulfonylethylamino)cyclohexyl]oxypyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCS(=O)(=O)CCNC1CCC(Oc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIInChI=1S/C29H32FN7O3S/c1-41(38,39)14-12-31-23-5-8-25(9-6-23)40-27-11-13-36-28(27)29(32-19-34-36)35-24-7-10-26-21(16-24)17-33-37(26)18-20-3-2-4-22(30)15-20/h2-4,7,10-11,13,15-17,19,23,25,31H,5-6,8-9,12,14,18H2,1H3,(H,32,34,35)
InChIKeySULRYIUIOCMSSB-UHFFFAOYSA-N
MW577.69 g/mol
LogP4.33
Rot. Bonds10

About N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[4-(2-methylsulfonylethylamino)cyclohexyl]oxypyrrolo[2,1-f][1,2,4]triazin-4-amine

N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[4-(2-methylsulfonylethylamino)cyclohexyl]oxypyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 11497901) has the molecular formula C29H32FN7O3S and a molecular weight of 577.69 g/mol. Its IUPAC name is N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[4-(2-methylsulfonylethylamino)cyclohexyl]oxypyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound NameN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[4-(2-methylsulfonylethylamino)cyclohexyl]oxypyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID11497901
Molecular FormulaC29H32FN7O3S
Molecular Weight577.69 g/mol
Exact Mass577.23
IUPAC NameN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[4-(2-methylsulfonylethylamino)cyclohexyl]oxypyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCS(=O)(=O)CCNC1CCC(Oc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIInChI=1S/C29H32FN7O3S/c1-41(38,39)14-12-31-23-5-8-25(9-6-23)40-27-11-13-36-28(27)29(32-19-34-36)35-24-7-10-26-21(16-24)17-33-37(26)18-20-3-2-4-22(30)15-20/h2-4,7,10-11,13,15-17,19,23,25,31H,5-6,8-9,12,14,18H2,1H3,(H,32,34,35)
InChIKeySULRYIUIOCMSSB-UHFFFAOYSA-N
XLogP4.33
TPSA115.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.69
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[4-(2-methylsulfonylethylamino)cyclohexyl]oxypyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[4-(2-methylsulfonylethylamino)cyclohexyl]oxypyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[4-(2-methylsulfonylethylamino)cyclohexyl]oxypyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 11497901) is N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[4-(2-methylsulfonylethylamino)cyclohexyl]oxypyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[4-(2-methylsulfonylethylamino)cyclohexyl]oxypyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[4-(2-methylsulfonylethylamino)cyclohexyl]oxypyrrolo[2,1-f][1,2,4]triazin-4-amine is CS(=O)(=O)CCNC1CCC(Oc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1.
What is the InChIKey of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[4-(2-methylsulfonylethylamino)cyclohexyl]oxypyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is SULRYIUIOCMSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O3S/c1-41(38,39)14-12-31-23-5-8-25(9-6-23)40-27-11-13-36-28(27)29(32-19-34-36)35-24-7-10-26-21(16-24)17-33-37(26)18-20-3-2-4-22(30)15-20/h2-4,7,10-11,13,15-17,19,23,25,31H,5-6,8-9,12,14,18H2,1H3,(H,32,34,35).
What are the key properties of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[4-(2-methylsulfonylethylamino)cyclohexyl]oxypyrrolo[2,1-f][1,2,4]triazin-4-amine?
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[4-(2-methylsulfonylethylamino)cyclohexyl]oxypyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 577.69 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[4-(2-methylsulfonylethylamino)cyclohexyl]oxypyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 11497901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).