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

C27H26F4N8O3 — CID 23653036

IUPAC1-[4-[4-amino-6-(methoxymethyl)-7-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCOCc1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2c(N)ncnn2c1CN1CCNC(=O)C1
InChIInChI=1S/C27H26F4N8O3/c1-42-13-18-21(11-38-9-8-33-22(40)12-38)39-24(25(32)34-14-35-39)23(18)15-2-5-17(6-3-15)36-26(41)37-20-10-16(27(29,30)31)4-7-19(20)28/h2-7,10,14H,8-9,11-13H2,1H3,(H,33,40)(H2,32,34,35)(H2,36,37,41)
InChIKeyDLVXLJCYYZDAEJ-UHFFFAOYSA-N
MW586.55 g/mol
LogP3.86
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]phenyl]-3-[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]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 23653036) has the molecular formula C27H26F4N8O3 and a molecular weight of 586.55 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]phenyl]-3-[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]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID23653036
Molecular FormulaC27H26F4N8O3
Molecular Weight586.55 g/mol
Exact Mass586.21
IUPAC Name1-[4-[4-amino-6-(methoxymethyl)-7-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCOCc1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2c(N)ncnn2c1CN1CCNC(=O)C1
InChIInChI=1S/C27H26F4N8O3/c1-42-13-18-21(11-38-9-8-33-22(40)12-38)39-24(25(32)34-14-35-39)23(18)15-2-5-17(6-3-15)36-26(41)37-20-10-16(27(29,30)31)4-7-19(20)28/h2-7,10,14H,8-9,11-13H2,1H3,(H,33,40)(H2,32,34,35)(H2,36,37,41)
InChIKeyDLVXLJCYYZDAEJ-UHFFFAOYSA-N
XLogP3.86
TPSA138.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.55
LogP ≤ 53.86
H-Bond Donors ≤ 54
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]phenyl]-3-[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]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 23653036) is 1-[4-[4-amino-6-(methoxymethyl)-7-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[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]phenyl]-3-[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]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is COCc1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)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]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is DLVXLJCYYZDAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N8O3/c1-42-13-18-21(11-38-9-8-33-22(40)12-38)39-24(25(32)34-14-35-39)23(18)15-2-5-17(6-3-15)36-26(41)37-20-10-16(27(29,30)31)4-7-19(20)28/h2-7,10,14H,8-9,11-13H2,1H3,(H,33,40)(H2,32,34,35)(H2,36,37,41).
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]phenyl]-3-[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]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 586.55 g/mol, XLogP of 3.86, 7 rotatable bonds, 4 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]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 23653036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).