ethyl 4-amino-5-[4-[[4-(fluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]-7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

C28H23F2N7O3 — CID 66656639

IUPACethyl 4-amino-5-[4-[[4-(fluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]-7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(NC(=O)Nc3cc(CF)ccn3)cc2)c2c(N)ncnn2c1-c1cccc(F)c1
InChIInChI=1S/C28H23F2N7O3/c1-2-40-27(38)23-22(25-26(31)33-15-34-37(25)24(23)18-4-3-5-19(30)13-18)17-6-8-20(9-7-17)35-28(39)36-21-12-16(14-29)10-11-32-21/h3-13,15H,2,14H2,1H3,(H2,31,33,34)(H2,32,35,36,39)
InChIKeyWYHOBTCZOXLJJJ-UHFFFAOYSA-N
MW543.53 g/mol
LogP5.47
Rot. Bonds7

About ethyl 4-amino-5-[4-[[4-(fluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]-7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

ethyl 4-amino-5-[4-[[4-(fluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]-7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 66656639) has the molecular formula C28H23F2N7O3 and a molecular weight of 543.53 g/mol. Its IUPAC name is ethyl 4-amino-5-[4-[[4-(fluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]-7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-5-[4-[[4-(fluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]-7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID66656639
Molecular FormulaC28H23F2N7O3
Molecular Weight543.53 g/mol
Exact Mass543.18
IUPAC Nameethyl 4-amino-5-[4-[[4-(fluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]-7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(NC(=O)Nc3cc(CF)ccn3)cc2)c2c(N)ncnn2c1-c1cccc(F)c1
InChIInChI=1S/C28H23F2N7O3/c1-2-40-27(38)23-22(25-26(31)33-15-34-37(25)24(23)18-4-3-5-19(30)13-18)17-6-8-20(9-7-17)35-28(39)36-21-12-16(14-29)10-11-32-21/h3-13,15H,2,14H2,1H3,(H2,31,33,34)(H2,32,35,36,39)
InChIKeyWYHOBTCZOXLJJJ-UHFFFAOYSA-N
XLogP5.47
TPSA136.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.53
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-5-[4-[[4-(fluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]-7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of ethyl 4-amino-5-[4-[[4-(fluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]-7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 66656639) is ethyl 4-amino-5-[4-[[4-(fluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]-7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
What is the SMILES notation for ethyl 4-amino-5-[4-[[4-(fluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]-7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for ethyl 4-amino-5-[4-[[4-(fluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]-7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is CCOC(=O)c1c(-c2ccc(NC(=O)Nc3cc(CF)ccn3)cc2)c2c(N)ncnn2c1-c1cccc(F)c1.
What is the InChIKey of ethyl 4-amino-5-[4-[[4-(fluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]-7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is WYHOBTCZOXLJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N7O3/c1-2-40-27(38)23-22(25-26(31)33-15-34-37(25)24(23)18-4-3-5-19(30)13-18)17-6-8-20(9-7-17)35-28(39)36-21-12-16(14-29)10-11-32-21/h3-13,15H,2,14H2,1H3,(H2,31,33,34)(H2,32,35,36,39).
What are the key properties of ethyl 4-amino-5-[4-[[4-(fluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]-7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
ethyl 4-amino-5-[4-[[4-(fluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]-7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 543.53 g/mol, XLogP of 5.47, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-5-[4-[[4-(fluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]-7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 66656639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).