N-[[4-[5-[(3-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide

C27H27F2N7O3 — CID 21081804

IUPACN-[[4-[5-[(3-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
SMILESNC1CCCN(Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)C1
InChIInChI=1S/C27H27F2N7O3/c28-19-5-3-17(4-6-19)12-24(37)34-27(38)33-21-7-8-23(22(29)13-21)39-26-25-18(9-11-36(25)32-16-31-26)14-35-10-1-2-20(30)15-35/h3-9,11,13,16,20H,1-2,10,12,14-15,30H2,(H2,33,34,37,38)
InChIKeyCQONUECZXVJNRZ-UHFFFAOYSA-N
MW535.56 g/mol
LogP3.61
Rot. Bonds7

About N-[[4-[5-[(3-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide

N-[[4-[5-[(3-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (PubChem CID 21081804) has the molecular formula C27H27F2N7O3 and a molecular weight of 535.56 g/mol. Its IUPAC name is N-[[4-[5-[(3-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[[4-[5-[(3-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
PubChem CID21081804
Molecular FormulaC27H27F2N7O3
Molecular Weight535.56 g/mol
Exact Mass535.21
IUPAC NameN-[[4-[5-[(3-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
SMILESNC1CCCN(Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)C1
InChIInChI=1S/C27H27F2N7O3/c28-19-5-3-17(4-6-19)12-24(37)34-27(38)33-21-7-8-23(22(29)13-21)39-26-25-18(9-11-36(25)32-16-31-26)14-35-10-1-2-20(30)15-35/h3-9,11,13,16,20H,1-2,10,12,14-15,30H2,(H2,33,34,37,38)
InChIKeyCQONUECZXVJNRZ-UHFFFAOYSA-N
XLogP3.61
TPSA126.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.56
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[4-[5-[(3-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-[(3-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[[4-[5-[(3-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (CID 21081804) is N-[[4-[5-[(3-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[[4-[5-[(3-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[[4-[5-[(3-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is NC1CCCN(Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)C1.
What is the InChIKey of N-[[4-[5-[(3-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is CQONUECZXVJNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N7O3/c28-19-5-3-17(4-6-19)12-24(37)34-27(38)33-21-7-8-23(22(29)13-21)39-26-25-18(9-11-36(25)32-16-31-26)14-35-10-1-2-20(30)15-35/h3-9,11,13,16,20H,1-2,10,12,14-15,30H2,(H2,33,34,37,38).
What are the key properties of N-[[4-[5-[(3-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
N-[[4-[5-[(3-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 535.56 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-[(3-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 21081804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).