[1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-[4-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazin-1-yl]methanone

C39H53F3N8O — CID 171521631

IUPAC[1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-[4-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazin-1-yl]methanone
SMILESCc1c([C@@H](C)Nc2nnc(C)c3cnc(N4CCN(C(=O)C5CCN(CC6CCC7(CCNCC7)CC6)CC5)CC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C39H53F3N8O/c1-26-31(5-4-6-34(26)39(40,41)42)27(2)45-36-32-23-35(44-24-33(32)28(3)46-47-36)49-19-21-50(22-20-49)37(51)30-9-17-48(18-10-30)25-29-7-11-38(12-8-29)13-15-43-16-14-38/h4-6,23-24,27,29-30,43H,7-22,25H2,1-3H3,(H,45,47)/t27-/m1/s1
InChIKeyUAJMVHFNZINOIG-HHHXNRCGSA-N
MW706.90 g/mol
LogP6.75
Rot. Bonds7

About [1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-[4-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazin-1-yl]methanone

[1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-[4-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazin-1-yl]methanone (PubChem CID 171521631) has the molecular formula C39H53F3N8O and a molecular weight of 706.90 g/mol. Its IUPAC name is [1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-[4-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-[4-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazin-1-yl]methanone
PubChem CID171521631
Molecular FormulaC39H53F3N8O
Molecular Weight706.90 g/mol
Exact Mass706.43
IUPAC Name[1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-[4-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazin-1-yl]methanone
SMILESCc1c([C@@H](C)Nc2nnc(C)c3cnc(N4CCN(C(=O)C5CCN(CC6CCC7(CCNCC7)CC6)CC5)CC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C39H53F3N8O/c1-26-31(5-4-6-34(26)39(40,41)42)27(2)45-36-32-23-35(44-24-33(32)28(3)46-47-36)49-19-21-50(22-20-49)37(51)30-9-17-48(18-10-30)25-29-7-11-38(12-8-29)13-15-43-16-14-38/h4-6,23-24,27,29-30,43H,7-22,25H2,1-3H3,(H,45,47)/t27-/m1/s1
InChIKeyUAJMVHFNZINOIG-HHHXNRCGSA-N
XLogP6.75
TPSA89.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.90
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-[4-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazin-1-yl]methanone with MolForge

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Related Compounds

N-(2-(pyrrolidin-1-yl)ethyl)-1-(3-(2-(tetrahydro-2H-pyran-4-ylamino)pyridin-4-yl)-2,6-naphthyridin-1-yl)piperidine-4-carboxamide
CID 46901056
Sos1-IN-11
CID 156526876
4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine
CID 156526894
N-{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]pyridin-3-ylmethyl}acetamide
CID 25065894
US11702418, Example 12-32
CID 156526674
US11702418, Example 12-15
CID 156526685
US11702418, Example 12-18
CID 156526697
US11702418, Example 12-67
CID 156526720
US11702418, Example 12-14
CID 156526931
US11702418, Example 12-60
CID 156526944
US11702418, Example 12-63
CID 156527074
US11702418, Example 12-7
CID 156527124

Frequently Asked Questions

What is the IUPAC name of [1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-[4-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazin-1-yl]methanone?
The IUPAC name of [1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-[4-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazin-1-yl]methanone (CID 171521631) is [1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-[4-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-[4-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazin-1-yl]methanone?
The canonical SMILES for [1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-[4-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazin-1-yl]methanone is Cc1c([C@@H](C)Nc2nnc(C)c3cnc(N4CCN(C(=O)C5CCN(CC6CCC7(CCNCC7)CC6)CC5)CC4)cc23)cccc1C(F)(F)F.
What is the InChIKey of [1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-[4-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazin-1-yl]methanone?
The InChIKey is UAJMVHFNZINOIG-HHHXNRCGSA-N. The full InChI is InChI=1S/C39H53F3N8O/c1-26-31(5-4-6-34(26)39(40,41)42)27(2)45-36-32-23-35(44-24-33(32)28(3)46-47-36)49-19-21-50(22-20-49)37(51)30-9-17-48(18-10-30)25-29-7-11-38(12-8-29)13-15-43-16-14-38/h4-6,23-24,27,29-30,43H,7-22,25H2,1-3H3,(H,45,47)/t27-/m1/s1.
What are the key properties of [1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-[4-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazin-1-yl]methanone?
[1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-[4-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazin-1-yl]methanone has a molecular weight of 706.90 g/mol, XLogP of 6.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-[4-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 171521631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).