6-cyclopropyl-2-methyl-4-[[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione

C21H21F3N4O2 — CID 166147480

IUPAC6-cyclopropyl-2-methyl-4-[[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione
SMILESCc1cc([C@H](C)Nc2nn(C)c(=O)c3cc(=O)n(C4CC4)cc23)cc(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N4O2/c1-11-6-13(8-14(7-11)21(22,23)24)12(2)25-19-17-10-28(15-4-5-15)18(29)9-16(17)20(30)27(3)26-19/h6-10,12,15H,4-5H2,1-3H3,(H,25,26)/t12-/m0/s1
InChIKeyKAQOBICVFAWKTL-LBPRGKRZSA-N
MW418.42 g/mol
LogP3.93
Rot. Bonds4

About 6-cyclopropyl-2-methyl-4-[[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione

6-cyclopropyl-2-methyl-4-[[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione (PubChem CID 166147480) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 6-cyclopropyl-2-methyl-4-[[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione.

Molecular Properties

Compound Name6-cyclopropyl-2-methyl-4-[[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione
PubChem CID166147480
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name6-cyclopropyl-2-methyl-4-[[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione
SMILESCc1cc([C@H](C)Nc2nn(C)c(=O)c3cc(=O)n(C4CC4)cc23)cc(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N4O2/c1-11-6-13(8-14(7-11)21(22,23)24)12(2)25-19-17-10-28(15-4-5-15)18(29)9-16(17)20(30)27(3)26-19/h6-10,12,15H,4-5H2,1-3H3,(H,25,26)/t12-/m0/s1
InChIKeyKAQOBICVFAWKTL-LBPRGKRZSA-N
XLogP3.93
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-methyl-4-[[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione?
The IUPAC name of 6-cyclopropyl-2-methyl-4-[[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione (CID 166147480) is 6-cyclopropyl-2-methyl-4-[[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione.
What is the SMILES notation for 6-cyclopropyl-2-methyl-4-[[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione?
The canonical SMILES for 6-cyclopropyl-2-methyl-4-[[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione is Cc1cc([C@H](C)Nc2nn(C)c(=O)c3cc(=O)n(C4CC4)cc23)cc(C(F)(F)F)c1.
What is the InChIKey of 6-cyclopropyl-2-methyl-4-[[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione?
The InChIKey is KAQOBICVFAWKTL-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-11-6-13(8-14(7-11)21(22,23)24)12(2)25-19-17-10-28(15-4-5-15)18(29)9-16(17)20(30)27(3)26-19/h6-10,12,15H,4-5H2,1-3H3,(H,25,26)/t12-/m0/s1.
What are the key properties of 6-cyclopropyl-2-methyl-4-[[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione?
6-cyclopropyl-2-methyl-4-[[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione has a molecular weight of 418.42 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-methyl-4-[[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione is sourced from PubChem (CID 166147480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).