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

C27H27F4N9O2 — CID 59232138

IUPAC4-[4-amino-5-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide
SMILESCCNC(=O)N1CCC(c2cc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccn4)c(F)c3)c3c(N)ncnn23)CC1
InChIInChI=1S/C27H27F4N9O2/c1-2-33-26(42)39-9-6-15(7-10-39)21-13-18(23-24(32)35-14-36-40(21)23)16-3-4-20(19(28)11-16)37-25(41)38-22-12-17(5-8-34-22)27(29,30)31/h3-5,8,11-15H,2,6-7,9-10H2,1H3,(H,33,42)(H2,32,35,36)(H2,34,37,38,41)
InChIKeyFYRULLWACVOOLY-UHFFFAOYSA-N
MW585.57 g/mol
LogP5.08
Rot. Bonds5

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

4-[4-amino-5-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide (PubChem CID 59232138) has the molecular formula C27H27F4N9O2 and a molecular weight of 585.57 g/mol. Its IUPAC name is 4-[4-amino-5-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-amino-5-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide
PubChem CID59232138
Molecular FormulaC27H27F4N9O2
Molecular Weight585.57 g/mol
Exact Mass585.22
IUPAC Name4-[4-amino-5-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide
SMILESCCNC(=O)N1CCC(c2cc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccn4)c(F)c3)c3c(N)ncnn23)CC1
InChIInChI=1S/C27H27F4N9O2/c1-2-33-26(42)39-9-6-15(7-10-39)21-13-18(23-24(32)35-14-36-40(21)23)16-3-4-20(19(28)11-16)37-25(41)38-22-12-17(5-8-34-22)27(29,30)31/h3-5,8,11-15H,2,6-7,9-10H2,1H3,(H,33,42)(H2,32,35,36)(H2,34,37,38,41)
InChIKeyFYRULLWACVOOLY-UHFFFAOYSA-N
XLogP5.08
TPSA142.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.57
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[4-amino-5-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-5-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide?
The IUPAC name of 4-[4-amino-5-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide (CID 59232138) is 4-[4-amino-5-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[4-amino-5-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide?
The canonical SMILES for 4-[4-amino-5-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide is CCNC(=O)N1CCC(c2cc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccn4)c(F)c3)c3c(N)ncnn23)CC1.
What is the InChIKey of 4-[4-amino-5-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide?
The InChIKey is FYRULLWACVOOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N9O2/c1-2-33-26(42)39-9-6-15(7-10-39)21-13-18(23-24(32)35-14-36-40(21)23)16-3-4-20(19(28)11-16)37-25(41)38-22-12-17(5-8-34-22)27(29,30)31/h3-5,8,11-15H,2,6-7,9-10H2,1H3,(H,33,42)(H2,32,35,36)(H2,34,37,38,41).
What are the key properties of 4-[4-amino-5-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide?
4-[4-amino-5-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide has a molecular weight of 585.57 g/mol, XLogP of 5.08, 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-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide is sourced from PubChem (CID 59232138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).