2-(methylamino)-N-[[2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]methyl]acetamide

C25H21F3N6O2 — CID 59484857

IUPAC2-(methylamino)-N-[[2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]methyl]acetamide
SMILESCNCC(=O)NCc1cnc(-c2cccc(Cn3nc(-c4cc(F)c(F)c(F)c4)ccc3=O)c2)nc1
InChIInChI=1S/C25H21F3N6O2/c1-29-13-22(35)30-10-16-11-31-25(32-12-16)17-4-2-3-15(7-17)14-34-23(36)6-5-21(33-34)18-8-19(26)24(28)20(27)9-18/h2-9,11-12,29H,10,13-14H2,1H3,(H,30,35)
InChIKeyGYSOIGCFTPWKIT-UHFFFAOYSA-N
MW494.48 g/mol
LogP2.67
Rot. Bonds8

About 2-(methylamino)-N-[[2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]methyl]acetamide

2-(methylamino)-N-[[2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]methyl]acetamide (PubChem CID 59484857) has the molecular formula C25H21F3N6O2 and a molecular weight of 494.48 g/mol. Its IUPAC name is 2-(methylamino)-N-[[2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(methylamino)-N-[[2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]methyl]acetamide
PubChem CID59484857
Molecular FormulaC25H21F3N6O2
Molecular Weight494.48 g/mol
Exact Mass494.17
IUPAC Name2-(methylamino)-N-[[2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]methyl]acetamide
SMILESCNCC(=O)NCc1cnc(-c2cccc(Cn3nc(-c4cc(F)c(F)c(F)c4)ccc3=O)c2)nc1
InChIInChI=1S/C25H21F3N6O2/c1-29-13-22(35)30-10-16-11-31-25(32-12-16)17-4-2-3-15(7-17)14-34-23(36)6-5-21(33-34)18-8-19(26)24(28)20(27)9-18/h2-9,11-12,29H,10,13-14H2,1H3,(H,30,35)
InChIKeyGYSOIGCFTPWKIT-UHFFFAOYSA-N
XLogP2.67
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.48
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-N-[[2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]methyl]acetamide?
The IUPAC name of 2-(methylamino)-N-[[2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]methyl]acetamide (CID 59484857) is 2-(methylamino)-N-[[2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]methyl]acetamide.
What is the SMILES notation for 2-(methylamino)-N-[[2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]methyl]acetamide?
The canonical SMILES for 2-(methylamino)-N-[[2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]methyl]acetamide is CNCC(=O)NCc1cnc(-c2cccc(Cn3nc(-c4cc(F)c(F)c(F)c4)ccc3=O)c2)nc1.
What is the InChIKey of 2-(methylamino)-N-[[2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]methyl]acetamide?
The InChIKey is GYSOIGCFTPWKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6O2/c1-29-13-22(35)30-10-16-11-31-25(32-12-16)17-4-2-3-15(7-17)14-34-23(36)6-5-21(33-34)18-8-19(26)24(28)20(27)9-18/h2-9,11-12,29H,10,13-14H2,1H3,(H,30,35).
What are the key properties of 2-(methylamino)-N-[[2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]methyl]acetamide?
2-(methylamino)-N-[[2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]methyl]acetamide has a molecular weight of 494.48 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-N-[[2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]methyl]acetamide is sourced from PubChem (CID 59484857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).