6-methyl-N-[[7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid

C22H28F3N5O4 — CID 155841330

IUPAC6-methyl-N-[[7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NCC2COC3(COCCN(Cc4ccccn4)C3)C2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N5O2.C2HF3O2/c1-16-5-6-19(24-23-16)22-11-17-10-20(27-13-17)14-25(8-9-26-15-20)12-18-4-2-3-7-21-18;3-2(4,5)1(6)7/h2-7,17H,8-15H2,1H3,(H,22,24);(H,6,7)
InChIKeyONDVRDOIAMBMAU-UHFFFAOYSA-N
MW483.49 g/mol
LogP2.53
Rot. Bonds5

About 6-methyl-N-[[7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid

6-methyl-N-[[7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 155841330) has the molecular formula C22H28F3N5O4 and a molecular weight of 483.49 g/mol. Its IUPAC name is 6-methyl-N-[[7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-methyl-N-[[7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid
PubChem CID155841330
Molecular FormulaC22H28F3N5O4
Molecular Weight483.49 g/mol
Exact Mass483.21
IUPAC Name6-methyl-N-[[7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NCC2COC3(COCCN(Cc4ccccn4)C3)C2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N5O2.C2HF3O2/c1-16-5-6-19(24-23-16)22-11-17-10-20(27-13-17)14-25(8-9-26-15-20)12-18-4-2-3-7-21-18;3-2(4,5)1(6)7/h2-7,17H,8-15H2,1H3,(H,22,24);(H,6,7)
InChIKeyONDVRDOIAMBMAU-UHFFFAOYSA-N
XLogP2.53
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-methyl-N-[[7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-(morpholin-4-ylmethyl)-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155835612
N-[[7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid
CID 155841832
7-(morpholin-4-ylmethyl)-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)
CID 155833159
N,N-dimethyl-1-[(3R,5R)-7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methanamine
CID 97375201
4-(pyridin-2-ylmethyl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;tetrakis(2,2,2-trifluoroacetic acid)
CID 155863295
(3R,5R)-7-(pyridin-2-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 124520018
2-[3-[(pyridin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanol
CID 131642807
4,9-bis(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171693125
N-[[2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 171692919
7-(pyridin-2-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171705449
3-fluoro-N-[[7-(pyridin-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline;bis(2,2,2-trifluoroacetic acid)
CID 155857030
9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155849125

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[[7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-methyl-N-[[7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid (CID 155841330) is 6-methyl-N-[[7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-methyl-N-[[7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-methyl-N-[[7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid is Cc1ccc(NCC2COC3(COCCN(Cc4ccccn4)C3)C2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-methyl-N-[[7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is ONDVRDOIAMBMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2.C2HF3O2/c1-16-5-6-19(24-23-16)22-11-17-10-20(27-13-17)14-25(8-9-26-15-20)12-18-4-2-3-7-21-18;3-2(4,5)1(6)7/h2-7,17H,8-15H2,1H3,(H,22,24);(H,6,7).
What are the key properties of 6-methyl-N-[[7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid?
6-methyl-N-[[7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 483.49 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[[7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155841330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).