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

C21H22F3N5O2 — CID 166147523

IUPAC8-amino-6-cyclopropyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione
SMILESCc1c([C@@H](C)Nc2nn(C)c(=O)c3c(N)c(=O)n(C4CC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C21H22F3N5O2/c1-10-13(5-4-6-15(10)21(22,23)24)11(2)26-18-14-9-29(12-7-8-12)20(31)17(25)16(14)19(30)28(3)27-18/h4-6,9,11-12H,7-8,25H2,1-3H3,(H,26,27)/t11-/m1/s1
InChIKeyFJQHXWBLOWISMQ-LLVKDONJSA-N
MW433.43 g/mol
LogP3.51
Rot. Bonds4

About 8-amino-6-cyclopropyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione

8-amino-6-cyclopropyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione (PubChem CID 166147523) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is 8-amino-6-cyclopropyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione.

Molecular Properties

Compound Name8-amino-6-cyclopropyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione
PubChem CID166147523
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Name8-amino-6-cyclopropyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione
SMILESCc1c([C@@H](C)Nc2nn(C)c(=O)c3c(N)c(=O)n(C4CC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C21H22F3N5O2/c1-10-13(5-4-6-15(10)21(22,23)24)11(2)26-18-14-9-29(12-7-8-12)20(31)17(25)16(14)19(30)28(3)27-18/h4-6,9,11-12H,7-8,25H2,1-3H3,(H,26,27)/t11-/m1/s1
InChIKeyFJQHXWBLOWISMQ-LLVKDONJSA-N
XLogP3.51
TPSA94.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-amino-6-cyclopropyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione with MolForge

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Related Compounds

US10829487, Example I-38
CID 138750572
US10829487, Example I-162
CID 138750590
US10829487, Example I-163
CID 138750591
US10829487, Example I-155
CID 138750610
US10829487, Example I-41
CID 138750745
US10829487, Example I-39
CID 138750757
US10829487, Example I-175
CID 138750828
US10829487, Example I-174
CID 138750831
US10829487, Example I-21
CID 138750997
US10829487, Example I-173
CID 138751038
US10829487, Example I-164
CID 138751044
US10829487, Example I-37
CID 138751102

Frequently Asked Questions

What is the IUPAC name of 8-amino-6-cyclopropyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione?
The IUPAC name of 8-amino-6-cyclopropyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione (CID 166147523) is 8-amino-6-cyclopropyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione.
What is the SMILES notation for 8-amino-6-cyclopropyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione?
The canonical SMILES for 8-amino-6-cyclopropyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione is Cc1c([C@@H](C)Nc2nn(C)c(=O)c3c(N)c(=O)n(C4CC4)cc23)cccc1C(F)(F)F.
What is the InChIKey of 8-amino-6-cyclopropyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione?
The InChIKey is FJQHXWBLOWISMQ-LLVKDONJSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-10-13(5-4-6-15(10)21(22,23)24)11(2)26-18-14-9-29(12-7-8-12)20(31)17(25)16(14)19(30)28(3)27-18/h4-6,9,11-12H,7-8,25H2,1-3H3,(H,26,27)/t11-/m1/s1.
What are the key properties of 8-amino-6-cyclopropyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione?
8-amino-6-cyclopropyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione has a molecular weight of 433.43 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-6-cyclopropyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione is sourced from PubChem (CID 166147523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).