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

C27H27F3N8O2 — CID 71231791

IUPAC3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide
SMILESCCNC(=O)N1CCCC(c2cc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnn23)C1
InChIInChI=1S/C27H27F3N8O2/c1-2-32-26(40)37-11-3-4-18(14-37)21-13-20(23-24(31)34-15-35-38(21)23)16-5-7-17(8-6-16)25(39)36-22-12-19(9-10-33-22)27(28,29)30/h5-10,12-13,15,18H,2-4,11,14H2,1H3,(H,32,40)(H2,31,34,35)(H,33,36,39)
InChIKeyPTTYLOUVAYDICT-UHFFFAOYSA-N
MW552.56 g/mol
LogP4.55
Rot. Bonds5

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

3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide (PubChem CID 71231791) has the molecular formula C27H27F3N8O2 and a molecular weight of 552.56 g/mol. Its IUPAC name is 3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide
PubChem CID71231791
Molecular FormulaC27H27F3N8O2
Molecular Weight552.56 g/mol
Exact Mass552.22
IUPAC Name3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide
SMILESCCNC(=O)N1CCCC(c2cc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnn23)C1
InChIInChI=1S/C27H27F3N8O2/c1-2-32-26(40)37-11-3-4-18(14-37)21-13-20(23-24(31)34-15-35-38(21)23)16-5-7-17(8-6-16)25(39)36-22-12-19(9-10-33-22)27(28,29)30/h5-10,12-13,15,18H,2-4,11,14H2,1H3,(H,32,40)(H2,31,34,35)(H,33,36,39)
InChIKeyPTTYLOUVAYDICT-UHFFFAOYSA-N
XLogP4.55
TPSA130.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.56
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide?
The IUPAC name of 3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide (CID 71231791) is 3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide.
What is the SMILES notation for 3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide?
The canonical SMILES for 3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide is CCNC(=O)N1CCCC(c2cc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnn23)C1.
What is the InChIKey of 3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide?
The InChIKey is PTTYLOUVAYDICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O2/c1-2-32-26(40)37-11-3-4-18(14-37)21-13-20(23-24(31)34-15-35-38(21)23)16-5-7-17(8-6-16)25(39)36-22-12-19(9-10-33-22)27(28,29)30/h5-10,12-13,15,18H,2-4,11,14H2,1H3,(H,32,40)(H2,31,34,35)(H,33,36,39).
What are the key properties of 3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide?
3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide has a molecular weight of 552.56 g/mol, XLogP of 4.55, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide is sourced from PubChem (CID 71231791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).