N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(4-ethylpiperazin-1-yl)-4-methylpyrido[3,4-d]pyridazin-1-amine

C23H27F3N6 — CID 156527328

IUPACN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(4-ethylpiperazin-1-yl)-4-methylpyrido[3,4-d]pyridazin-1-amine
SMILESCCN1CCN(c2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nnc(C)c3cn2)CC1
InChIInChI=1S/C23H27F3N6/c1-4-31-8-10-32(11-9-31)20-12-18-19(13-27-20)15(3)29-30-23(18)28-14(2)16-6-5-7-17(21(16)24)22(25)26/h5-7,12-14,22H,4,8-11H2,1-3H3,(H,28,30)/t14-/m1/s1
InChIKeyAQWSBJNTSISMTR-CQSZACIVSA-N
MW444.51 g/mol
LogP4.72
Rot. Bonds6

About N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(4-ethylpiperazin-1-yl)-4-methylpyrido[3,4-d]pyridazin-1-amine

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(4-ethylpiperazin-1-yl)-4-methylpyrido[3,4-d]pyridazin-1-amine (PubChem CID 156527328) has the molecular formula C23H27F3N6 and a molecular weight of 444.51 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(4-ethylpiperazin-1-yl)-4-methylpyrido[3,4-d]pyridazin-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(4-ethylpiperazin-1-yl)-4-methylpyrido[3,4-d]pyridazin-1-amine
PubChem CID156527328
Molecular FormulaC23H27F3N6
Molecular Weight444.51 g/mol
Exact Mass444.22
IUPAC NameN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(4-ethylpiperazin-1-yl)-4-methylpyrido[3,4-d]pyridazin-1-amine
SMILESCCN1CCN(c2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nnc(C)c3cn2)CC1
InChIInChI=1S/C23H27F3N6/c1-4-31-8-10-32(11-9-31)20-12-18-19(13-27-20)15(3)29-30-23(18)28-14(2)16-6-5-7-17(21(16)24)22(25)26/h5-7,12-14,22H,4,8-11H2,1-3H3,(H,28,30)/t14-/m1/s1
InChIKeyAQWSBJNTSISMTR-CQSZACIVSA-N
XLogP4.72
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(4-ethylpiperazin-1-yl)-4-methylpyrido[3,4-d]pyridazin-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(4-ethylpiperazin-1-yl)-4-methylpyrido[3,4-d]pyridazin-1-amine?
The IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(4-ethylpiperazin-1-yl)-4-methylpyrido[3,4-d]pyridazin-1-amine (CID 156527328) is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(4-ethylpiperazin-1-yl)-4-methylpyrido[3,4-d]pyridazin-1-amine.
What is the SMILES notation for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(4-ethylpiperazin-1-yl)-4-methylpyrido[3,4-d]pyridazin-1-amine?
The canonical SMILES for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(4-ethylpiperazin-1-yl)-4-methylpyrido[3,4-d]pyridazin-1-amine is CCN1CCN(c2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nnc(C)c3cn2)CC1.
What is the InChIKey of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(4-ethylpiperazin-1-yl)-4-methylpyrido[3,4-d]pyridazin-1-amine?
The InChIKey is AQWSBJNTSISMTR-CQSZACIVSA-N. The full InChI is InChI=1S/C23H27F3N6/c1-4-31-8-10-32(11-9-31)20-12-18-19(13-27-20)15(3)29-30-23(18)28-14(2)16-6-5-7-17(21(16)24)22(25)26/h5-7,12-14,22H,4,8-11H2,1-3H3,(H,28,30)/t14-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(4-ethylpiperazin-1-yl)-4-methylpyrido[3,4-d]pyridazin-1-amine?
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(4-ethylpiperazin-1-yl)-4-methylpyrido[3,4-d]pyridazin-1-amine has a molecular weight of 444.51 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(4-ethylpiperazin-1-yl)-4-methylpyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 156527328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).