N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine

C29H22F3N5 — CID 10117641

IUPACN-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
SMILESC[C@H](Nc1nccc(-c2cc(-c3ccccc3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C29H22F3N5/c1-19(20-9-4-2-5-10-20)34-28-33-16-15-25(35-28)24-18-26(21-11-6-3-7-12-21)36-37-27(24)22-13-8-14-23(17-22)29(30,31)32/h2-19H,1H3,(H,33,34,35)/t19-/m0/s1
InChIKeyDWVNGPUIBXTUJG-IBGZPJMESA-N
MW497.52 g/mol
LogP7.46
Rot. Bonds6

About N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine

N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine (PubChem CID 10117641) has the molecular formula C29H22F3N5 and a molecular weight of 497.52 g/mol. Its IUPAC name is N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
PubChem CID10117641
Molecular FormulaC29H22F3N5
Molecular Weight497.52 g/mol
Exact Mass497.18
IUPAC NameN-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
SMILESC[C@H](Nc1nccc(-c2cc(-c3ccccc3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C29H22F3N5/c1-19(20-9-4-2-5-10-20)34-28-33-16-15-25(35-28)24-18-26(21-11-6-3-7-12-21)36-37-27(24)22-13-8-14-23(17-22)29(30,31)32/h2-19H,1H3,(H,33,34,35)/t19-/m0/s1
InChIKeyDWVNGPUIBXTUJG-IBGZPJMESA-N
XLogP7.46
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.52
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine?
The IUPAC name of N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine (CID 10117641) is N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine?
The canonical SMILES for N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine is C[C@H](Nc1nccc(-c2cc(-c3ccccc3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.
What is the InChIKey of N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine?
The InChIKey is DWVNGPUIBXTUJG-IBGZPJMESA-N. The full InChI is InChI=1S/C29H22F3N5/c1-19(20-9-4-2-5-10-20)34-28-33-16-15-25(35-28)24-18-26(21-11-6-3-7-12-21)36-37-27(24)22-13-8-14-23(17-22)29(30,31)32/h2-19H,1H3,(H,33,34,35)/t19-/m0/s1.
What are the key properties of N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine?
N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine has a molecular weight of 497.52 g/mol, XLogP of 7.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 10117641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).