N-[2-[4-[2-[3-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]ethyl]-N-ethylpropan-1-amine

C30H31F2N11 — CID 70943217

IUPACN-[2-[4-[2-[3-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]ethyl]-N-ethylpropan-1-amine
SMILESCCCN(CC)CCn1cc(-c2cnc(-c3cccc(C(F)(F)c4nnc5ccc(-c6cnn(C)c6)nn45)c3)nc2)cn1
InChIInChI=1S/C30H31F2N11/c1-4-11-41(5-2)12-13-42-20-23(17-36-42)22-15-33-28(34-16-22)21-7-6-8-25(14-21)30(31,32)29-38-37-27-10-9-26(39-43(27)29)24-18-35-40(3)19-24/h6-10,14-20H,4-5,11-13H2,1-3H3
InChIKeyDDHODEFDYHVPNZ-UHFFFAOYSA-N
MW583.65 g/mol
LogP4.72
Rot. Bonds11

About N-[2-[4-[2-[3-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]ethyl]-N-ethylpropan-1-amine

N-[2-[4-[2-[3-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]ethyl]-N-ethylpropan-1-amine (PubChem CID 70943217) has the molecular formula C30H31F2N11 and a molecular weight of 583.65 g/mol. Its IUPAC name is N-[2-[4-[2-[3-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]ethyl]-N-ethylpropan-1-amine.

Molecular Properties

Compound NameN-[2-[4-[2-[3-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]ethyl]-N-ethylpropan-1-amine
PubChem CID70943217
Molecular FormulaC30H31F2N11
Molecular Weight583.65 g/mol
Exact Mass583.27
IUPAC NameN-[2-[4-[2-[3-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]ethyl]-N-ethylpropan-1-amine
SMILESCCCN(CC)CCn1cc(-c2cnc(-c3cccc(C(F)(F)c4nnc5ccc(-c6cnn(C)c6)nn45)c3)nc2)cn1
InChIInChI=1S/C30H31F2N11/c1-4-11-41(5-2)12-13-42-20-23(17-36-42)22-15-33-28(34-16-22)21-7-6-8-25(14-21)30(31,32)29-38-37-27-10-9-26(39-43(27)29)24-18-35-40(3)19-24/h6-10,14-20H,4-5,11-13H2,1-3H3
InChIKeyDDHODEFDYHVPNZ-UHFFFAOYSA-N
XLogP4.72
TPSA107.74 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.65
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze N-[2-[4-[2-[3-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]ethyl]-N-ethylpropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-[3-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]ethyl]-N-ethylpropan-1-amine?
The IUPAC name of N-[2-[4-[2-[3-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]ethyl]-N-ethylpropan-1-amine (CID 70943217) is N-[2-[4-[2-[3-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]ethyl]-N-ethylpropan-1-amine.
What is the SMILES notation for N-[2-[4-[2-[3-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]ethyl]-N-ethylpropan-1-amine?
The canonical SMILES for N-[2-[4-[2-[3-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]ethyl]-N-ethylpropan-1-amine is CCCN(CC)CCn1cc(-c2cnc(-c3cccc(C(F)(F)c4nnc5ccc(-c6cnn(C)c6)nn45)c3)nc2)cn1.
What is the InChIKey of N-[2-[4-[2-[3-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]ethyl]-N-ethylpropan-1-amine?
The InChIKey is DDHODEFDYHVPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N11/c1-4-11-41(5-2)12-13-42-20-23(17-36-42)22-15-33-28(34-16-22)21-7-6-8-25(14-21)30(31,32)29-38-37-27-10-9-26(39-43(27)29)24-18-35-40(3)19-24/h6-10,14-20H,4-5,11-13H2,1-3H3.
What are the key properties of N-[2-[4-[2-[3-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]ethyl]-N-ethylpropan-1-amine?
N-[2-[4-[2-[3-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]ethyl]-N-ethylpropan-1-amine has a molecular weight of 583.65 g/mol, XLogP of 4.72, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-[3-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]ethyl]-N-ethylpropan-1-amine is sourced from PubChem (CID 70943217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).