3-[6-(propylamino)-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine

C21H16F6N8 — CID 58645627

IUPAC3-[6-(propylamino)-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine
SMILESCCCNc1cc(C(F)(F)F)c(-c2cnc3c(Nc4ccc(C(F)(F)F)cn4)ccnc3n2)nn1
InChIInChI=1S/C21H16F6N8/c1-2-6-28-16-8-12(21(25,26)27)17(35-34-16)14-10-31-18-13(5-7-29-19(18)33-14)32-15-4-3-11(9-30-15)20(22,23)24/h3-5,7-10H,2,6H2,1H3,(H,28,34)(H,29,30,32,33)
InChIKeyRCFSBUNZZJTZHU-UHFFFAOYSA-N
MW494.40 g/mol
LogP5.48
Rot. Bonds6

About 3-[6-(propylamino)-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine

3-[6-(propylamino)-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine (PubChem CID 58645627) has the molecular formula C21H16F6N8 and a molecular weight of 494.40 g/mol. Its IUPAC name is 3-[6-(propylamino)-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine.

Molecular Properties

Compound Name3-[6-(propylamino)-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine
PubChem CID58645627
Molecular FormulaC21H16F6N8
Molecular Weight494.40 g/mol
Exact Mass494.14
IUPAC Name3-[6-(propylamino)-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine
SMILESCCCNc1cc(C(F)(F)F)c(-c2cnc3c(Nc4ccc(C(F)(F)F)cn4)ccnc3n2)nn1
InChIInChI=1S/C21H16F6N8/c1-2-6-28-16-8-12(21(25,26)27)17(35-34-16)14-10-31-18-13(5-7-29-19(18)33-14)32-15-4-3-11(9-30-15)20(22,23)24/h3-5,7-10H,2,6H2,1H3,(H,28,34)(H,29,30,32,33)
InChIKeyRCFSBUNZZJTZHU-UHFFFAOYSA-N
XLogP5.48
TPSA101.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.40
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 70984064
1-{6-[(3r)-4,4-Difluoropiperidin-3-Yl]pyridin-2-Yl}-6-(6-Methylpyrazin-2-Yl)-1h-Pyrazolo[4,3-C]pyridine
CID 89914568
6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidine-4,6-diamine
CID 5328374
7-[6-(Dimethylamino)pyridin-3-Yl]-~{n}-[[(3~{s})-Piperidin-3-Yl]methyl]pyrido[3,4-B]pyrazin-5-Amine
CID 66555698
3-{4-[(2,4-difluorophenyl)methyl]piperazin-1-yl}-7-methyl-N-(propan-2-yl)pyrido[3,4-b]pyrazin-2-amine
CID 118310209
N-ethyl-6-[1-(6-piperazin-1-yl-2-pyridinyl)pyrazolo[4,3-c]pyridin-6-yl]pyrazin-2-amine
CID 89914090
example 320 [WO2018198077A2]
CID 135390649
(4-Trifluoromethylphenyl)-[7-(3-trifluoromethylpyridin-2-yl)-pyrido[3,2-d]pyrimidin-4-yl]amine
CID 10151288
3-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)pyrido[2,3-b]pyrazin-8-amine
CID 46203867
N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,4-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 70981821
N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2-fluorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 70982089
N-(4-((3S,5R)-3-Amino-5-methylpiperidin-1-yl)pyridin-3-yl)-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 70982568

Frequently Asked Questions

What is the IUPAC name of 3-[6-(propylamino)-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine?
The IUPAC name of 3-[6-(propylamino)-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine (CID 58645627) is 3-[6-(propylamino)-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine.
What is the SMILES notation for 3-[6-(propylamino)-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine?
The canonical SMILES for 3-[6-(propylamino)-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine is CCCNc1cc(C(F)(F)F)c(-c2cnc3c(Nc4ccc(C(F)(F)F)cn4)ccnc3n2)nn1.
What is the InChIKey of 3-[6-(propylamino)-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine?
The InChIKey is RCFSBUNZZJTZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N8/c1-2-6-28-16-8-12(21(25,26)27)17(35-34-16)14-10-31-18-13(5-7-29-19(18)33-14)32-15-4-3-11(9-30-15)20(22,23)24/h3-5,7-10H,2,6H2,1H3,(H,28,34)(H,29,30,32,33).
What are the key properties of 3-[6-(propylamino)-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine?
3-[6-(propylamino)-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine has a molecular weight of 494.40 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(propylamino)-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine is sourced from PubChem (CID 58645627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).