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

C29H29F2N7O4 — CID 21081519

IUPACN-[[4-[5-[(4-acetamidopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
SMILESCC(=O)NC1CCN(Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)CC1
InChIInChI=1S/C29H29F2N7O4/c1-18(39)34-22-9-11-37(12-10-22)16-20-8-13-38-27(20)28(32-17-33-38)42-25-7-6-23(15-24(25)31)35-29(41)36-26(40)14-19-2-4-21(30)5-3-19/h2-8,13,15,17,22H,9-12,14,16H2,1H3,(H,34,39)(H2,35,36,40,41)
InChIKeyJTZCINZNRFOJCN-UHFFFAOYSA-N
MW577.59 g/mol
LogP3.79
Rot. Bonds8

About N-[[4-[5-[(4-acetamidopiperidin-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-acetamidopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (PubChem CID 21081519) has the molecular formula C29H29F2N7O4 and a molecular weight of 577.59 g/mol. Its IUPAC name is N-[[4-[5-[(4-acetamidopiperidin-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-acetamidopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
PubChem CID21081519
Molecular FormulaC29H29F2N7O4
Molecular Weight577.59 g/mol
Exact Mass577.22
IUPAC NameN-[[4-[5-[(4-acetamidopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
SMILESCC(=O)NC1CCN(Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)CC1
InChIInChI=1S/C29H29F2N7O4/c1-18(39)34-22-9-11-37(12-10-22)16-20-8-13-38-27(20)28(32-17-33-38)42-25-7-6-23(15-24(25)31)35-29(41)36-26(40)14-19-2-4-21(30)5-3-19/h2-8,13,15,17,22H,9-12,14,16H2,1H3,(H,34,39)(H2,35,36,40,41)
InChIKeyJTZCINZNRFOJCN-UHFFFAOYSA-N
XLogP3.79
TPSA129.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.59
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-[(4-acetamidopiperidin-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-acetamidopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (CID 21081519) is N-[[4-[5-[(4-acetamidopiperidin-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-acetamidopiperidin-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-acetamidopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is CC(=O)NC1CCN(Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)CC1.
What is the InChIKey of N-[[4-[5-[(4-acetamidopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is JTZCINZNRFOJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N7O4/c1-18(39)34-22-9-11-37(12-10-22)16-20-8-13-38-27(20)28(32-17-33-38)42-25-7-6-23(15-24(25)31)35-29(41)36-26(40)14-19-2-4-21(30)5-3-19/h2-8,13,15,17,22H,9-12,14,16H2,1H3,(H,34,39)(H2,35,36,40,41).
What are the key properties of N-[[4-[5-[(4-acetamidopiperidin-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-acetamidopiperidin-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 577.59 g/mol, XLogP of 3.79, 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-acetamidopiperidin-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 21081519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).