N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-amine

C26H30F2N8 — CID 156526698

IUPACN-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-amine
SMILESCc1c(C(F)F)cccc1[C@@H](C)Nc1nnc(C)c2cnc(N3CCN(c4cnn(C)c4)CC3)cc12
InChIInChI=1S/C26H30F2N8/c1-16-20(6-5-7-21(16)25(27)28)17(2)31-26-22-12-24(29-14-23(22)18(3)32-33-26)36-10-8-35(9-11-36)19-13-30-34(4)15-19/h5-7,12-15,17,25H,8-11H2,1-4H3,(H,31,33)/t17-/m1/s1
InChIKeyGTKRGGTXPRQGQH-QGZVFWFLSA-N
MW492.58 g/mol
LogP4.81
Rot. Bonds6

About N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-amine

N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-amine (PubChem CID 156526698) has the molecular formula C26H30F2N8 and a molecular weight of 492.58 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-amine
PubChem CID156526698
Molecular FormulaC26H30F2N8
Molecular Weight492.58 g/mol
Exact Mass492.26
IUPAC NameN-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-amine
SMILESCc1c(C(F)F)cccc1[C@@H](C)Nc1nnc(C)c2cnc(N3CCN(c4cnn(C)c4)CC3)cc12
InChIInChI=1S/C26H30F2N8/c1-16-20(6-5-7-21(16)25(27)28)17(2)31-26-22-12-24(29-14-23(22)18(3)32-33-26)36-10-8-35(9-11-36)19-13-30-34(4)15-19/h5-7,12-15,17,25H,8-11H2,1-4H3,(H,31,33)/t17-/m1/s1
InChIKeyGTKRGGTXPRQGQH-QGZVFWFLSA-N
XLogP4.81
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrido[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-methylphenyl]ethyl]-4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-amine?
The IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-amine (CID 156526698) is N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-amine.
What is the SMILES notation for N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-amine?
The canonical SMILES for N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-amine is Cc1c(C(F)F)cccc1[C@@H](C)Nc1nnc(C)c2cnc(N3CCN(c4cnn(C)c4)CC3)cc12.
What is the InChIKey of N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-amine?
The InChIKey is GTKRGGTXPRQGQH-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H30F2N8/c1-16-20(6-5-7-21(16)25(27)28)17(2)31-26-22-12-24(29-14-23(22)18(3)32-33-26)36-10-8-35(9-11-36)19-13-30-34(4)15-19/h5-7,12-15,17,25H,8-11H2,1-4H3,(H,31,33)/t17-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-amine?
N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-amine has a molecular weight of 492.58 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 156526698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).