benzyl N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate

C29H24FN7O2 — CID 67136676

IUPACbenzyl N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
SMILESCc1c(NC(=O)OCc2ccccc2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIInChI=1S/C29H24FN7O2/c1-19-25(35-29(38)39-17-20-6-3-2-4-7-20)16-37-27(19)28(31-18-33-37)34-24-10-11-26-22(13-24)14-32-36(26)15-21-8-5-9-23(30)12-21/h2-14,16,18H,15,17H2,1H3,(H,35,38)(H,31,33,34)
InChIKeyCSLKDOAADTVEOG-UHFFFAOYSA-N
MW521.56 g/mol
LogP6.07
Rot. Bonds7

About benzyl N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate

benzyl N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate (PubChem CID 67136676) has the molecular formula C29H24FN7O2 and a molecular weight of 521.56 g/mol. Its IUPAC name is benzyl N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
PubChem CID67136676
Molecular FormulaC29H24FN7O2
Molecular Weight521.56 g/mol
Exact Mass521.20
IUPAC Namebenzyl N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
SMILESCc1c(NC(=O)OCc2ccccc2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIInChI=1S/C29H24FN7O2/c1-19-25(35-29(38)39-17-20-6-3-2-4-7-20)16-37-27(19)28(31-18-33-37)34-24-10-11-26-22(13-24)14-32-36(26)15-21-8-5-9-23(30)12-21/h2-14,16,18H,15,17H2,1H3,(H,35,38)(H,31,33,34)
InChIKeyCSLKDOAADTVEOG-UHFFFAOYSA-N
XLogP6.07
TPSA98.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.56
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?
The IUPAC name of benzyl N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate (CID 67136676) is benzyl N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate.
What is the SMILES notation for benzyl N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?
The canonical SMILES for benzyl N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate is Cc1c(NC(=O)OCc2ccccc2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12.
What is the InChIKey of benzyl N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?
The InChIKey is CSLKDOAADTVEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN7O2/c1-19-25(35-29(38)39-17-20-6-3-2-4-7-20)16-37-27(19)28(31-18-33-37)34-24-10-11-26-22(13-24)14-32-36(26)15-21-8-5-9-23(30)12-21/h2-14,16,18H,15,17H2,1H3,(H,35,38)(H,31,33,34).
What are the key properties of benzyl N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?
benzyl N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate has a molecular weight of 521.56 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate is sourced from PubChem (CID 67136676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).