[1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-[4-[1-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]piperazin-1-yl]methanone

C39H54F2N8O — CID 171521617

IUPAC[1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-[4-[1-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]piperazin-1-yl]methanone
SMILESCc1c(C(F)F)cccc1[C@@H](C)Nc1nnc(C)c2cnc(N3CCN(C(=O)C4CCN(CC5CCC6(CCNCC6)CC5)CC4)CC3)cc12
InChIInChI=1S/C39H54F2N8O/c1-26-31(5-4-6-32(26)36(40)41)27(2)44-37-33-23-35(43-24-34(33)28(3)45-46-37)48-19-21-49(22-20-48)38(50)30-9-17-47(18-10-30)25-29-7-11-39(12-8-29)13-15-42-16-14-39/h4-6,23-24,27,29-30,36,42H,7-22,25H2,1-3H3,(H,44,46)/t27-/m1/s1
InChIKeyOPHORHJNZDVRGM-HHHXNRCGSA-N
MW688.91 g/mol
LogP6.67
Rot. Bonds8

About [1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-[4-[1-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]piperazin-1-yl]methanone

[1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-[4-[1-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]piperazin-1-yl]methanone (PubChem CID 171521617) has the molecular formula C39H54F2N8O and a molecular weight of 688.91 g/mol. Its IUPAC name is [1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-[4-[1-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-4-methylpyrido[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-[1-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]piperazin-1-yl]methanone
PubChem CID171521617
Molecular FormulaC39H54F2N8O
Molecular Weight688.91 g/mol
Exact Mass688.44
IUPAC Name[1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-[4-[1-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]piperazin-1-yl]methanone
SMILESCc1c(C(F)F)cccc1[C@@H](C)Nc1nnc(C)c2cnc(N3CCN(C(=O)C4CCN(CC5CCC6(CCNCC6)CC5)CC4)CC3)cc12
InChIInChI=1S/C39H54F2N8O/c1-26-31(5-4-6-32(26)36(40)41)27(2)44-37-33-23-35(43-24-34(33)28(3)45-46-37)48-19-21-49(22-20-48)38(50)30-9-17-47(18-10-30)25-29-7-11-39(12-8-29)13-15-42-16-14-39/h4-6,23-24,27,29-30,36,42H,7-22,25H2,1-3H3,(H,44,46)/t27-/m1/s1
InChIKeyOPHORHJNZDVRGM-HHHXNRCGSA-N
XLogP6.67
TPSA89.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.91
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-[4-[1-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-4-methylpyrido[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-[1-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-4-methylpyrido[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-[1-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]piperazin-1-yl]methanone (CID 171521617) is [1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-[4-[1-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-4-methylpyrido[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-[1-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-4-methylpyrido[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-[1-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]piperazin-1-yl]methanone is Cc1c(C(F)F)cccc1[C@@H](C)Nc1nnc(C)c2cnc(N3CCN(C(=O)C4CCN(CC5CCC6(CCNCC6)CC5)CC4)CC3)cc12.
What is the InChIKey of [1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-[4-[1-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]piperazin-1-yl]methanone?
The InChIKey is OPHORHJNZDVRGM-HHHXNRCGSA-N. The full InChI is InChI=1S/C39H54F2N8O/c1-26-31(5-4-6-32(26)36(40)41)27(2)44-37-33-23-35(43-24-34(33)28(3)45-46-37)48-19-21-49(22-20-48)38(50)30-9-17-47(18-10-30)25-29-7-11-39(12-8-29)13-15-42-16-14-39/h4-6,23-24,27,29-30,36,42H,7-22,25H2,1-3H3,(H,44,46)/t27-/m1/s1.
What are the key properties of [1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-[4-[1-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]piperazin-1-yl]methanone?
[1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-[4-[1-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]piperazin-1-yl]methanone has a molecular weight of 688.91 g/mol, XLogP of 6.67, 8 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-[1-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 171521617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).