7-methoxy-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]quinolin-4-amine

C22H15F3N6O — CID 126677310

IUPAC7-methoxy-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]quinolin-4-amine
SMILESCOc1ccc2c(Nc3nc(-c4cccc(C(F)(F)F)n4)nn4cccc34)ccnc2c1
InChIInChI=1S/C22H15F3N6O/c1-32-13-7-8-14-15(9-10-26-17(14)12-13)28-21-18-5-3-11-31(18)30-20(29-21)16-4-2-6-19(27-16)22(23,24)25/h2-12H,1H3,(H,26,28,29,30)
InChIKeyNPWSJRBJNIOWDX-UHFFFAOYSA-N
MW436.40 g/mol
LogP5.11
Rot. Bonds4

About 7-methoxy-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]quinolin-4-amine

7-methoxy-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]quinolin-4-amine (PubChem CID 126677310) has the molecular formula C22H15F3N6O and a molecular weight of 436.40 g/mol. Its IUPAC name is 7-methoxy-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]quinolin-4-amine.

Molecular Properties

Compound Name7-methoxy-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]quinolin-4-amine
PubChem CID126677310
Molecular FormulaC22H15F3N6O
Molecular Weight436.40 g/mol
Exact Mass436.13
IUPAC Name7-methoxy-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]quinolin-4-amine
SMILESCOc1ccc2c(Nc3nc(-c4cccc(C(F)(F)F)n4)nn4cccc34)ccnc2c1
InChIInChI=1S/C22H15F3N6O/c1-32-13-7-8-14-15(9-10-26-17(14)12-13)28-21-18-5-3-11-31(18)30-20(29-21)16-4-2-6-19(27-16)22(23,24)25/h2-12H,1H3,(H,26,28,29,30)
InChIKeyNPWSJRBJNIOWDX-UHFFFAOYSA-N
XLogP5.11
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.40
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]quinolin-4-amine?
The IUPAC name of 7-methoxy-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]quinolin-4-amine (CID 126677310) is 7-methoxy-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]quinolin-4-amine.
What is the SMILES notation for 7-methoxy-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]quinolin-4-amine?
The canonical SMILES for 7-methoxy-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]quinolin-4-amine is COc1ccc2c(Nc3nc(-c4cccc(C(F)(F)F)n4)nn4cccc34)ccnc2c1.
What is the InChIKey of 7-methoxy-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]quinolin-4-amine?
The InChIKey is NPWSJRBJNIOWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N6O/c1-32-13-7-8-14-15(9-10-26-17(14)12-13)28-21-18-5-3-11-31(18)30-20(29-21)16-4-2-6-19(27-16)22(23,24)25/h2-12H,1H3,(H,26,28,29,30).
What are the key properties of 7-methoxy-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]quinolin-4-amine?
7-methoxy-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]quinolin-4-amine has a molecular weight of 436.40 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]quinolin-4-amine is sourced from PubChem (CID 126677310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).