N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C27H29FN8O2S — CID 22390479

IUPACN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCS(=O)(=O)N1CCCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIInChI=1S/C27H29FN8O2S/c1-39(37,38)34-10-3-9-33(12-13-34)18-21-8-11-35-26(21)27(29-19-31-35)32-24-6-7-25-22(15-24)16-30-36(25)17-20-4-2-5-23(28)14-20/h2,4-8,11,14-16,19H,3,9-10,12-13,17-18H2,1H3,(H,29,31,32)
InChIKeyXHEGSRSQWOQKMA-UHFFFAOYSA-N
MW548.65 g/mol
LogP3.48
Rot. Bonds7

About N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 22390479) has the molecular formula C27H29FN8O2S and a molecular weight of 548.65 g/mol. Its IUPAC name is N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound NameN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID22390479
Molecular FormulaC27H29FN8O2S
Molecular Weight548.65 g/mol
Exact Mass548.21
IUPAC NameN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCS(=O)(=O)N1CCCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIInChI=1S/C27H29FN8O2S/c1-39(37,38)34-10-3-9-33(12-13-34)18-21-8-11-35-26(21)27(29-19-31-35)32-24-6-7-25-22(15-24)16-30-36(25)17-20-4-2-5-23(28)14-20/h2,4-8,11,14-16,19H,3,9-10,12-13,17-18H2,1H3,(H,29,31,32)
InChIKeyXHEGSRSQWOQKMA-UHFFFAOYSA-N
XLogP3.48
TPSA100.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.65
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 22390479) is N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]pyrrolo[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-methylsulfonyl-1,4-diazepan-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CS(=O)(=O)N1CCCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1.
What is the InChIKey of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is XHEGSRSQWOQKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN8O2S/c1-39(37,38)34-10-3-9-33(12-13-34)18-21-8-11-35-26(21)27(29-19-31-35)32-24-6-7-25-22(15-24)16-30-36(25)17-20-4-2-5-23(28)14-20/h2,4-8,11,14-16,19H,3,9-10,12-13,17-18H2,1H3,(H,29,31,32).
What are the key properties of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 548.65 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 22390479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).