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

C21H16F6N8 — CID 58645679

IUPAC3-[6-(propan-2-ylamino)-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine
SMILESCC(C)Nc1cc(C(F)(F)F)c(-c2cnc3c(Nc4ccc(C(F)(F)F)cn4)ccnc3n2)nn1
InChIInChI=1S/C21H16F6N8/c1-10(2)31-16-7-12(21(25,26)27)17(35-34-16)14-9-30-18-13(5-6-28-19(18)33-14)32-15-4-3-11(8-29-15)20(22,23)24/h3-10H,1-2H3,(H,31,34)(H,28,29,32,33)
InChIKeyQRPKIPDWSBSHGY-UHFFFAOYSA-N
MW494.40 g/mol
LogP5.48
Rot. Bonds5

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

3-[6-(propan-2-ylamino)-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine (PubChem CID 58645679) has the molecular formula C21H16F6N8 and a molecular weight of 494.40 g/mol. Its IUPAC name is 3-[6-(propan-2-ylamino)-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine.

Molecular Properties

Compound Name3-[6-(propan-2-ylamino)-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine
PubChem CID58645679
Molecular FormulaC21H16F6N8
Molecular Weight494.40 g/mol
Exact Mass494.14
IUPAC Name3-[6-(propan-2-ylamino)-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine
SMILESCC(C)Nc1cc(C(F)(F)F)c(-c2cnc3c(Nc4ccc(C(F)(F)F)cn4)ccnc3n2)nn1
InChIInChI=1S/C21H16F6N8/c1-10(2)31-16-7-12(21(25,26)27)17(35-34-16)14-9-30-18-13(5-6-28-19(18)33-14)32-15-4-3-11(8-29-15)20(22,23)24/h3-10H,1-2H3,(H,31,34)(H,28,29,32,33)
InChIKeyQRPKIPDWSBSHGY-UHFFFAOYSA-N
XLogP5.48
TPSA101.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of 3-[6-(propan-2-ylamino)-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine?
The IUPAC name of 3-[6-(propan-2-ylamino)-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine (CID 58645679) is 3-[6-(propan-2-ylamino)-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-(propan-2-ylamino)-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine?
The canonical SMILES for 3-[6-(propan-2-ylamino)-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine is CC(C)Nc1cc(C(F)(F)F)c(-c2cnc3c(Nc4ccc(C(F)(F)F)cn4)ccnc3n2)nn1.
What is the InChIKey of 3-[6-(propan-2-ylamino)-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine?
The InChIKey is QRPKIPDWSBSHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N8/c1-10(2)31-16-7-12(21(25,26)27)17(35-34-16)14-9-30-18-13(5-6-28-19(18)33-14)32-15-4-3-11(8-29-15)20(22,23)24/h3-10H,1-2H3,(H,31,34)(H,28,29,32,33).
What are the key properties of 3-[6-(propan-2-ylamino)-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine?
3-[6-(propan-2-ylamino)-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, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(propan-2-ylamino)-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine is sourced from PubChem (CID 58645679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).