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

C28H29F2N7O3 — CID 21081520

IUPACN-[[4-[5-[[4-(aminomethyl)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
SMILESNCC1CCN(Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)CC1
InChIInChI=1S/C28H29F2N7O3/c29-21-3-1-18(2-4-21)13-25(38)35-28(39)34-22-5-6-24(23(30)14-22)40-27-26-20(9-12-37(26)33-17-32-27)16-36-10-7-19(15-31)8-11-36/h1-6,9,12,14,17,19H,7-8,10-11,13,15-16,31H2,(H2,34,35,38,39)
InChIKeyVRXCVXPQSXIQRY-UHFFFAOYSA-N
MW549.58 g/mol
LogP3.86
Rot. Bonds8

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

N-[[4-[5-[[4-(aminomethyl)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (PubChem CID 21081520) has the molecular formula C28H29F2N7O3 and a molecular weight of 549.58 g/mol. Its IUPAC name is N-[[4-[5-[[4-(aminomethyl)piperidin-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-[[4-(aminomethyl)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
PubChem CID21081520
Molecular FormulaC28H29F2N7O3
Molecular Weight549.58 g/mol
Exact Mass549.23
IUPAC NameN-[[4-[5-[[4-(aminomethyl)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
SMILESNCC1CCN(Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)CC1
InChIInChI=1S/C28H29F2N7O3/c29-21-3-1-18(2-4-21)13-25(38)35-28(39)34-22-5-6-24(23(30)14-22)40-27-26-20(9-12-37(26)33-17-32-27)16-36-10-7-19(15-31)8-11-36/h1-6,9,12,14,17,19H,7-8,10-11,13,15-16,31H2,(H2,34,35,38,39)
InChIKeyVRXCVXPQSXIQRY-UHFFFAOYSA-N
XLogP3.86
TPSA126.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[4-[5-[[4-(aminomethyl)piperidin-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-[[4-(aminomethyl)piperidin-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-[[4-(aminomethyl)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (CID 21081520) is N-[[4-[5-[[4-(aminomethyl)piperidin-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-[[4-(aminomethyl)piperidin-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-[[4-(aminomethyl)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is NCC1CCN(Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)CC1.
What is the InChIKey of N-[[4-[5-[[4-(aminomethyl)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is VRXCVXPQSXIQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N7O3/c29-21-3-1-18(2-4-21)13-25(38)35-28(39)34-22-5-6-24(23(30)14-22)40-27-26-20(9-12-37(26)33-17-32-27)16-36-10-7-19(15-31)8-11-36/h1-6,9,12,14,17,19H,7-8,10-11,13,15-16,31H2,(H2,34,35,38,39).
What are the key properties of N-[[4-[5-[[4-(aminomethyl)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
N-[[4-[5-[[4-(aminomethyl)piperidin-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 549.58 g/mol, XLogP of 3.86, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-[[4-(aminomethyl)piperidin-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 21081520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).