1-[4-[4-amino-6-(methoxymethyl)-7-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C27H25F5N8O3 — CID 69325945

IUPAC1-[4-[4-amino-6-(methoxymethyl)-7-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCOCc1c(-c2ccc(N(C(N)=O)c3cc(C(F)(F)F)ccc3F)c(F)c2)c2c(N)ncnn2c1CN1CCNC(=O)C1
InChIInChI=1S/C27H25F5N8O3/c1-43-12-16-21(10-38-7-6-35-22(41)11-38)40-24(25(33)36-13-37-40)23(16)14-2-5-19(18(29)8-14)39(26(34)42)20-9-15(27(30,31)32)3-4-17(20)28/h2-5,8-9,13H,6-7,10-12H2,1H3,(H2,34,42)(H,35,41)(H2,33,36,37)
InChIKeyPJXFZSIFTOXDDH-UHFFFAOYSA-N
MW604.54 g/mol
LogP3.57
Rot. Bonds7

About 1-[4-[4-amino-6-(methoxymethyl)-7-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-[4-amino-6-(methoxymethyl)-7-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 69325945) has the molecular formula C27H25F5N8O3 and a molecular weight of 604.54 g/mol. Its IUPAC name is 1-[4-[4-amino-6-(methoxymethyl)-7-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-amino-6-(methoxymethyl)-7-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID69325945
Molecular FormulaC27H25F5N8O3
Molecular Weight604.54 g/mol
Exact Mass604.20
IUPAC Name1-[4-[4-amino-6-(methoxymethyl)-7-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCOCc1c(-c2ccc(N(C(N)=O)c3cc(C(F)(F)F)ccc3F)c(F)c2)c2c(N)ncnn2c1CN1CCNC(=O)C1
InChIInChI=1S/C27H25F5N8O3/c1-43-12-16-21(10-38-7-6-35-22(41)11-38)40-24(25(33)36-13-37-40)23(16)14-2-5-19(18(29)8-14)39(26(34)42)20-9-15(27(30,31)32)3-4-17(20)28/h2-5,8-9,13H,6-7,10-12H2,1H3,(H2,34,42)(H,35,41)(H2,33,36,37)
InChIKeyPJXFZSIFTOXDDH-UHFFFAOYSA-N
XLogP3.57
TPSA144.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.54
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-6-(methoxymethyl)-7-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[4-amino-6-(methoxymethyl)-7-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 69325945) is 1-[4-[4-amino-6-(methoxymethyl)-7-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-amino-6-(methoxymethyl)-7-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[4-amino-6-(methoxymethyl)-7-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea is COCc1c(-c2ccc(N(C(N)=O)c3cc(C(F)(F)F)ccc3F)c(F)c2)c2c(N)ncnn2c1CN1CCNC(=O)C1.
What is the InChIKey of 1-[4-[4-amino-6-(methoxymethyl)-7-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is PJXFZSIFTOXDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F5N8O3/c1-43-12-16-21(10-38-7-6-35-22(41)11-38)40-24(25(33)36-13-37-40)23(16)14-2-5-19(18(29)8-14)39(26(34)42)20-9-15(27(30,31)32)3-4-17(20)28/h2-5,8-9,13H,6-7,10-12H2,1H3,(H2,34,42)(H,35,41)(H2,33,36,37).
What are the key properties of 1-[4-[4-amino-6-(methoxymethyl)-7-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-[4-amino-6-(methoxymethyl)-7-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 604.54 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-6-(methoxymethyl)-7-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 69325945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).