2-(4-fluorophenyl)-N-[[3-fluoro-4-[5-[(piperidin-4-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide

C27H27F2N7O3 — CID 21081490

IUPAC2-(4-fluorophenyl)-N-[[3-fluoro-4-[5-[(piperidin-4-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide
SMILESO=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ncnn3ccc(CNC4CCNCC4)c23)c(F)c1
InChIInChI=1S/C27H27F2N7O3/c28-19-3-1-17(2-4-19)13-24(37)35-27(38)34-21-5-6-23(22(29)14-21)39-26-25-18(9-12-36(25)33-16-32-26)15-31-20-7-10-30-11-8-20/h1-6,9,12,14,16,20,30-31H,7-8,10-11,13,15H2,(H2,34,35,37,38)
InChIKeyYMVDFYNERAZVFU-UHFFFAOYSA-N
MW535.56 g/mol
LogP3.53
Rot. Bonds8

About 2-(4-fluorophenyl)-N-[[3-fluoro-4-[5-[(piperidin-4-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide

2-(4-fluorophenyl)-N-[[3-fluoro-4-[5-[(piperidin-4-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide (PubChem CID 21081490) has the molecular formula C27H27F2N7O3 and a molecular weight of 535.56 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[[3-fluoro-4-[5-[(piperidin-4-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[[3-fluoro-4-[5-[(piperidin-4-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide
PubChem CID21081490
Molecular FormulaC27H27F2N7O3
Molecular Weight535.56 g/mol
Exact Mass535.21
IUPAC Name2-(4-fluorophenyl)-N-[[3-fluoro-4-[5-[(piperidin-4-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide
SMILESO=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ncnn3ccc(CNC4CCNCC4)c23)c(F)c1
InChIInChI=1S/C27H27F2N7O3/c28-19-3-1-17(2-4-19)13-24(37)35-27(38)34-21-5-6-23(22(29)14-21)39-26-25-18(9-12-36(25)33-16-32-26)15-31-20-7-10-30-11-8-20/h1-6,9,12,14,16,20,30-31H,7-8,10-11,13,15H2,(H2,34,35,37,38)
InChIKeyYMVDFYNERAZVFU-UHFFFAOYSA-N
XLogP3.53
TPSA121.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.56
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-(4-fluorophenyl)-N-[[3-fluoro-4-[5-[(piperidin-4-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[[3-fluoro-4-[5-[(piperidin-4-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[[3-fluoro-4-[5-[(piperidin-4-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide (CID 21081490) is 2-(4-fluorophenyl)-N-[[3-fluoro-4-[5-[(piperidin-4-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[[3-fluoro-4-[5-[(piperidin-4-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[[3-fluoro-4-[5-[(piperidin-4-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide is O=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ncnn3ccc(CNC4CCNCC4)c23)c(F)c1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[[3-fluoro-4-[5-[(piperidin-4-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide?
The InChIKey is YMVDFYNERAZVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N7O3/c28-19-3-1-17(2-4-19)13-24(37)35-27(38)34-21-5-6-23(22(29)14-21)39-26-25-18(9-12-36(25)33-16-32-26)15-31-20-7-10-30-11-8-20/h1-6,9,12,14,16,20,30-31H,7-8,10-11,13,15H2,(H2,34,35,37,38).
What are the key properties of 2-(4-fluorophenyl)-N-[[3-fluoro-4-[5-[(piperidin-4-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide?
2-(4-fluorophenyl)-N-[[3-fluoro-4-[5-[(piperidin-4-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide has a molecular weight of 535.56 g/mol, XLogP of 3.53, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[[3-fluoro-4-[5-[(piperidin-4-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide is sourced from PubChem (CID 21081490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).