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

C28H29F2N7O3 — CID 21081487

IUPACN-[[3-fluoro-4-[5-[[methyl(piperidin-4-yl)amino]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
SMILESCN(Cc1ccn2ncnc(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)c12)C1CCNCC1
InChIInChI=1S/C28H29F2N7O3/c1-36(22-8-11-31-12-9-22)16-19-10-13-37-26(19)27(32-17-33-37)40-24-7-6-21(15-23(24)30)34-28(39)35-25(38)14-18-2-4-20(29)5-3-18/h2-7,10,13,15,17,22,31H,8-9,11-12,14,16H2,1H3,(H2,34,35,38,39)
InChIKeyUWSNTBFOBHEJGK-UHFFFAOYSA-N
MW549.58 g/mol
LogP3.87
Rot. Bonds8

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

N-[[3-fluoro-4-[5-[[methyl(piperidin-4-yl)amino]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (PubChem CID 21081487) has the molecular formula C28H29F2N7O3 and a molecular weight of 549.58 g/mol. Its IUPAC name is N-[[3-fluoro-4-[5-[[methyl(piperidin-4-yl)amino]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-[5-[[methyl(piperidin-4-yl)amino]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
PubChem CID21081487
Molecular FormulaC28H29F2N7O3
Molecular Weight549.58 g/mol
Exact Mass549.23
IUPAC NameN-[[3-fluoro-4-[5-[[methyl(piperidin-4-yl)amino]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
SMILESCN(Cc1ccn2ncnc(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)c12)C1CCNCC1
InChIInChI=1S/C28H29F2N7O3/c1-36(22-8-11-31-12-9-22)16-19-10-13-37-26(19)27(32-17-33-37)40-24-7-6-21(15-23(24)30)34-28(39)35-25(38)14-18-2-4-20(29)5-3-18/h2-7,10,13,15,17,22,31H,8-9,11-12,14,16H2,1H3,(H2,34,35,38,39)
InChIKeyUWSNTBFOBHEJGK-UHFFFAOYSA-N
XLogP3.87
TPSA112.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[5-[[methyl(piperidin-4-yl)amino]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[[3-fluoro-4-[5-[[methyl(piperidin-4-yl)amino]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (CID 21081487) is N-[[3-fluoro-4-[5-[[methyl(piperidin-4-yl)amino]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[[3-fluoro-4-[5-[[methyl(piperidin-4-yl)amino]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[[3-fluoro-4-[5-[[methyl(piperidin-4-yl)amino]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is CN(Cc1ccn2ncnc(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)c12)C1CCNCC1.
What is the InChIKey of N-[[3-fluoro-4-[5-[[methyl(piperidin-4-yl)amino]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is UWSNTBFOBHEJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N7O3/c1-36(22-8-11-31-12-9-22)16-19-10-13-37-26(19)27(32-17-33-37)40-24-7-6-21(15-23(24)30)34-28(39)35-25(38)14-18-2-4-20(29)5-3-18/h2-7,10,13,15,17,22,31H,8-9,11-12,14,16H2,1H3,(H2,34,35,38,39).
What are the key properties of N-[[3-fluoro-4-[5-[[methyl(piperidin-4-yl)amino]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
N-[[3-fluoro-4-[5-[[methyl(piperidin-4-yl)amino]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 549.58 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-[5-[[methyl(piperidin-4-yl)amino]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 21081487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).