N-[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-7-methoxyquinolin-4-amine

C22H16F2N6O — CID 126677476

IUPACN-[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-7-methoxyquinolin-4-amine
SMILESCOc1ccc2c(Nc3nc(-c4cccc(C(F)F)n4)nn4cccc34)ccnc2c1
InChIInChI=1S/C22H16F2N6O/c1-31-13-7-8-14-15(9-10-25-18(14)12-13)27-22-19-6-3-11-30(19)29-21(28-22)17-5-2-4-16(26-17)20(23)24/h2-12,20H,1H3,(H,25,27,28,29)
InChIKeyGIRCTEUOEKBNDM-UHFFFAOYSA-N
MW418.41 g/mol
LogP5.03
Rot. Bonds5

About N-[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-7-methoxyquinolin-4-amine

N-[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-7-methoxyquinolin-4-amine (PubChem CID 126677476) has the molecular formula C22H16F2N6O and a molecular weight of 418.41 g/mol. Its IUPAC name is N-[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-7-methoxyquinolin-4-amine.

Molecular Properties

Compound NameN-[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-7-methoxyquinolin-4-amine
PubChem CID126677476
Molecular FormulaC22H16F2N6O
Molecular Weight418.41 g/mol
Exact Mass418.14
IUPAC NameN-[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-7-methoxyquinolin-4-amine
SMILESCOc1ccc2c(Nc3nc(-c4cccc(C(F)F)n4)nn4cccc34)ccnc2c1
InChIInChI=1S/C22H16F2N6O/c1-31-13-7-8-14-15(9-10-25-18(14)12-13)27-22-19-6-3-11-30(19)29-21(28-22)17-5-2-4-16(26-17)20(23)24/h2-12,20H,1H3,(H,25,27,28,29)
InChIKeyGIRCTEUOEKBNDM-UHFFFAOYSA-N
XLogP5.03
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.41
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-7-methoxyquinolin-4-amine?
The IUPAC name of N-[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-7-methoxyquinolin-4-amine (CID 126677476) is N-[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-7-methoxyquinolin-4-amine.
What is the SMILES notation for N-[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-7-methoxyquinolin-4-amine?
The canonical SMILES for N-[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-7-methoxyquinolin-4-amine is COc1ccc2c(Nc3nc(-c4cccc(C(F)F)n4)nn4cccc34)ccnc2c1.
What is the InChIKey of N-[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-7-methoxyquinolin-4-amine?
The InChIKey is GIRCTEUOEKBNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N6O/c1-31-13-7-8-14-15(9-10-25-18(14)12-13)27-22-19-6-3-11-30(19)29-21(28-22)17-5-2-4-16(26-17)20(23)24/h2-12,20H,1H3,(H,25,27,28,29).
What are the key properties of N-[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-7-methoxyquinolin-4-amine?
N-[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-7-methoxyquinolin-4-amine has a molecular weight of 418.41 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-7-methoxyquinolin-4-amine is sourced from PubChem (CID 126677476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).