4-[4-amino-5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide

C29H29F5N8O3 — CID 66656563

IUPAC4-[4-amino-5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide
SMILESCN(C)C(=O)N1CCC(c2c(CO)c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)c3c(N)ncnn23)CC1
InChIInChI=1S/C29H29F5N8O3/c1-40(2)28(45)41-9-7-15(8-10-41)24-18(13-43)23(25-26(35)36-14-37-42(24)25)16-3-6-21(20(31)11-16)38-27(44)39-22-12-17(29(32,33)34)4-5-19(22)30/h3-6,11-12,14-15,43H,7-10,13H2,1-2H3,(H2,35,36,37)(H2,38,39,44)
InChIKeyRGTRASBNIXTWFB-UHFFFAOYSA-N
MW632.59 g/mol
LogP5.27
Rot. Bonds5

About 4-[4-amino-5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide

4-[4-amino-5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide (PubChem CID 66656563) has the molecular formula C29H29F5N8O3 and a molecular weight of 632.59 g/mol. Its IUPAC name is 4-[4-amino-5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-amino-5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide
PubChem CID66656563
Molecular FormulaC29H29F5N8O3
Molecular Weight632.59 g/mol
Exact Mass632.23
IUPAC Name4-[4-amino-5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide
SMILESCN(C)C(=O)N1CCC(c2c(CO)c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)c3c(N)ncnn23)CC1
InChIInChI=1S/C29H29F5N8O3/c1-40(2)28(45)41-9-7-15(8-10-41)24-18(13-43)23(25-26(35)36-14-37-42(24)25)16-3-6-21(20(31)11-16)38-27(44)39-22-12-17(29(32,33)34)4-5-19(22)30/h3-6,11-12,14-15,43H,7-10,13H2,1-2H3,(H2,35,36,37)(H2,38,39,44)
InChIKeyRGTRASBNIXTWFB-UHFFFAOYSA-N
XLogP5.27
TPSA141.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.59
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide?
The IUPAC name of 4-[4-amino-5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide (CID 66656563) is 4-[4-amino-5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[4-amino-5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide?
The canonical SMILES for 4-[4-amino-5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide is CN(C)C(=O)N1CCC(c2c(CO)c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)c3c(N)ncnn23)CC1.
What is the InChIKey of 4-[4-amino-5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide?
The InChIKey is RGTRASBNIXTWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F5N8O3/c1-40(2)28(45)41-9-7-15(8-10-41)24-18(13-43)23(25-26(35)36-14-37-42(24)25)16-3-6-21(20(31)11-16)38-27(44)39-22-12-17(29(32,33)34)4-5-19(22)30/h3-6,11-12,14-15,43H,7-10,13H2,1-2H3,(H2,35,36,37)(H2,38,39,44).
What are the key properties of 4-[4-amino-5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide?
4-[4-amino-5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide has a molecular weight of 632.59 g/mol, XLogP of 5.27, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide is sourced from PubChem (CID 66656563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).