2-[3,5-difluoro-4-[6-[[1-(2-formamidoacetyl)piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]anilino]-N-methyl-5-oxopentanamide

C26H36F2N6O4 — CID 177160541

IUPAC2-[3,5-difluoro-4-[6-[[1-(2-formamidoacetyl)piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]anilino]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)Nc1cc(F)c(N2CC3(CN(CC4CCN(C(=O)CNC=O)CC4)C3)C2)c(F)c1
InChIInChI=1S/C26H36F2N6O4/c1-29-25(38)22(3-2-8-35)31-19-9-20(27)24(21(28)10-19)34-15-26(16-34)13-32(14-26)12-18-4-6-33(7-5-18)23(37)11-30-17-36/h8-10,17-18,22,31H,2-7,11-16H2,1H3,(H,29,38)(H,30,36)
InChIKeyKRDRGCOZOLMJQX-UHFFFAOYSA-N
MW534.61 g/mol
LogP0.58
Rot. Bonds12

About 2-[3,5-difluoro-4-[6-[[1-(2-formamidoacetyl)piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]anilino]-N-methyl-5-oxopentanamide

2-[3,5-difluoro-4-[6-[[1-(2-formamidoacetyl)piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]anilino]-N-methyl-5-oxopentanamide (PubChem CID 177160541) has the molecular formula C26H36F2N6O4 and a molecular weight of 534.61 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-[6-[[1-(2-formamidoacetyl)piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]anilino]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[3,5-difluoro-4-[6-[[1-(2-formamidoacetyl)piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]anilino]-N-methyl-5-oxopentanamide
PubChem CID177160541
Molecular FormulaC26H36F2N6O4
Molecular Weight534.61 g/mol
Exact Mass534.28
IUPAC Name2-[3,5-difluoro-4-[6-[[1-(2-formamidoacetyl)piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]anilino]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)Nc1cc(F)c(N2CC3(CN(CC4CCN(C(=O)CNC=O)CC4)C3)C2)c(F)c1
InChIInChI=1S/C26H36F2N6O4/c1-29-25(38)22(3-2-8-35)31-19-9-20(27)24(21(28)10-19)34-15-26(16-34)13-32(14-26)12-18-4-6-33(7-5-18)23(37)11-30-17-36/h8-10,17-18,22,31H,2-7,11-16H2,1H3,(H,29,38)(H,30,36)
InChIKeyKRDRGCOZOLMJQX-UHFFFAOYSA-N
XLogP0.58
TPSA114.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethane;2-[[5-fluoro-6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-pyridinyl]amino]-N-methyl-5-oxopentanamide
CID 177356048
2-[3,3-difluoro-4-[2-fluoro-4-[[1-(methylamino)-1,5-dioxopentan-2-yl]amino]phenyl]piperidin-1-yl]acetic acid
CID 166168444
tert-butyl 4-[[1-[7-fluoro-2-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-oxo-1H-isoindol-4-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 165137618
3-[3,5-difluoro-4-[4-[[1-(2-methoxyacetyl)piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione
CID 177160644
N-methyl-5-oxo-2-[4-propan-2-yl-3-(trifluoromethyl)anilino]pentanamide
CID 170749859
2-anilino-N-methyl-5-oxopentanamide;ethylphosphane
CID 170749132
2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-4-[4-(piperidin-1-ylmethyl)piperidin-1-yl]benzamide
CID 167282781
N-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]formamide
CID 142971251
2-[[5-[4-[[1-(3-ethyl-4-formylphenyl)piperidin-4-yl]methyl]piperazin-1-yl]-4-fluoro-2-methylphenyl]methyl-formylamino]-N-methyl-5-oxopentanamide
CID 166981532
2-[2,6-difluoro-4-[2-(4-methylpiperazin-1-yl)-7-azaspiro[3.5]nonan-7-yl]phenyl]-N-methyl-5-oxopentanamide
CID 177134552
1-(4-acetylpiperazin-1-yl)-2-(3,4-difluoroanilino)ethanone
CID 108996222
4-[3-fluoro-4-[1-[4-fluoro-1-(2-propylpentyl)pyrrolidin-3-yl]piperidin-4-yl]anilino]-5-(methylamino)hex-5-enal
CID 177355721

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-[6-[[1-(2-formamidoacetyl)piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]anilino]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[3,5-difluoro-4-[6-[[1-(2-formamidoacetyl)piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]anilino]-N-methyl-5-oxopentanamide (CID 177160541) is 2-[3,5-difluoro-4-[6-[[1-(2-formamidoacetyl)piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]anilino]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[3,5-difluoro-4-[6-[[1-(2-formamidoacetyl)piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]anilino]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[3,5-difluoro-4-[6-[[1-(2-formamidoacetyl)piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]anilino]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)Nc1cc(F)c(N2CC3(CN(CC4CCN(C(=O)CNC=O)CC4)C3)C2)c(F)c1.
What is the InChIKey of 2-[3,5-difluoro-4-[6-[[1-(2-formamidoacetyl)piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]anilino]-N-methyl-5-oxopentanamide?
The InChIKey is KRDRGCOZOLMJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2N6O4/c1-29-25(38)22(3-2-8-35)31-19-9-20(27)24(21(28)10-19)34-15-26(16-34)13-32(14-26)12-18-4-6-33(7-5-18)23(37)11-30-17-36/h8-10,17-18,22,31H,2-7,11-16H2,1H3,(H,29,38)(H,30,36).
What are the key properties of 2-[3,5-difluoro-4-[6-[[1-(2-formamidoacetyl)piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]anilino]-N-methyl-5-oxopentanamide?
2-[3,5-difluoro-4-[6-[[1-(2-formamidoacetyl)piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]anilino]-N-methyl-5-oxopentanamide has a molecular weight of 534.61 g/mol, XLogP of 0.58, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-[6-[[1-(2-formamidoacetyl)piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]anilino]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 177160541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).