4-[6-[2-[3-[4-[[5-(2,2-difluoroethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]-2,7-diazaspiro[3.5]nonan-7-yl]-1,5-dimethylindazol-3-yl]-N-methyl-5-oxopentanamide

C36H51F2N9O2S — CID 178017661

IUPAC4-[6-[2-[3-[4-[[5-(2,2-difluoroethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]-2,7-diazaspiro[3.5]nonan-7-yl]-1,5-dimethylindazol-3-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)c1nn(C)c2cc(N3CCC4(CC3)CN(CCCSN3CCC(Nc5ncc(CC(F)F)cn5)CC3)C4)c(C)cc12
InChIInChI=1S/C36H51F2N9O2S/c1-25-17-29-31(44(3)43-34(29)27(22-48)5-6-33(49)39-2)19-30(25)46-14-9-36(10-15-46)23-45(24-36)11-4-16-50-47-12-7-28(8-13-47)42-35-40-20-26(21-41-35)18-32(37)38/h17,19-22,27-28,32H,4-16,18,23-24H2,1-3H3,(H,39,49)(H,40,41,42)
InChIKeyNSLFPACMDHVTBN-UHFFFAOYSA-N
MW711.93 g/mol
LogP4.81
Rot. Bonds15

About 4-[6-[2-[3-[4-[[5-(2,2-difluoroethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]-2,7-diazaspiro[3.5]nonan-7-yl]-1,5-dimethylindazol-3-yl]-N-methyl-5-oxopentanamide

4-[6-[2-[3-[4-[[5-(2,2-difluoroethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]-2,7-diazaspiro[3.5]nonan-7-yl]-1,5-dimethylindazol-3-yl]-N-methyl-5-oxopentanamide (PubChem CID 178017661) has the molecular formula C36H51F2N9O2S and a molecular weight of 711.93 g/mol. Its IUPAC name is 4-[6-[2-[3-[4-[[5-(2,2-difluoroethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]-2,7-diazaspiro[3.5]nonan-7-yl]-1,5-dimethylindazol-3-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name4-[6-[2-[3-[4-[[5-(2,2-difluoroethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]-2,7-diazaspiro[3.5]nonan-7-yl]-1,5-dimethylindazol-3-yl]-N-methyl-5-oxopentanamide
PubChem CID178017661
Molecular FormulaC36H51F2N9O2S
Molecular Weight711.93 g/mol
Exact Mass711.39
IUPAC Name4-[6-[2-[3-[4-[[5-(2,2-difluoroethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]-2,7-diazaspiro[3.5]nonan-7-yl]-1,5-dimethylindazol-3-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)c1nn(C)c2cc(N3CCC4(CC3)CN(CCCSN3CCC(Nc5ncc(CC(F)F)cn5)CC3)C4)c(C)cc12
InChIInChI=1S/C36H51F2N9O2S/c1-25-17-29-31(44(3)43-34(29)27(22-48)5-6-33(49)39-2)19-30(25)46-14-9-36(10-15-46)23-45(24-36)11-4-16-50-47-12-7-28(8-13-47)42-35-40-20-26(21-41-35)18-32(37)38/h17,19-22,27-28,32H,4-16,18,23-24H2,1-3H3,(H,39,49)(H,40,41,42)
InChIKeyNSLFPACMDHVTBN-UHFFFAOYSA-N
XLogP4.81
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.93
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[6-[2-[3-[4-[[5-(2,2-difluoroethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]-2,7-diazaspiro[3.5]nonan-7-yl]-1,5-dimethylindazol-3-yl]-N-methyl-5-oxopentanamide with MolForge

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Related Compounds

4-[6-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperazin-1-yl]-5-methyl-2-oxo-1,3-benzoxazol-3-yl]-N-methyl-5-oxopentanamide
CID 178017752
4-[5-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperidin-4-yl]-3-(difluoromethyl)indazol-1-yl]-N-methyl-5-oxopentanamide;ethane
CID 178017463
3-[6-[2-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]-2,7-diazaspiro[3.5]nonan-7-yl]-1,5-dimethylindazol-3-yl]piperidine-2,6-dione
CID 178017635
ethane;methanol;2-[1-[1-methyl-3-[5-(methylamino)-1,5-dioxopentan-2-yl]indazol-6-yl]piperidin-4-yl]acetic acid
CID 156799215
6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]piperidin-4-yl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazole-5-carbonitrile
CID 178017605
3-[6-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-1-yl]-1,5-dimethylindazol-3-yl]piperidine-2,6-dione
CID 178017631
4-[6-[1-[7-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide
CID 171083812
tert-butyl 3-[4-[3-(1,5-dioxopentan-2-yl)-1-methylindazol-6-yl]piperidine-1-carbonyl]azetidine-1-carboxylate
CID 171786679
N-[6-[1-[3-[5-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinyl-2-(difluoromethyl)phenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-formamidopropanamide
CID 177048677
N-methyl-4-[6-(3-methylazetidin-1-yl)-3-pyridinyl]-5-oxopentanamide
CID 166112823
1-[7-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyrazin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone
CID 169277863
N-[5-chloro-2-[4-fluoro-4-[[4-[1-methyl-3-[6-(methylamino)hepta-1,6-dien-3-yl]indazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-3,3,9-trifluoro-2,7-dimethyl-6-methylidene-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-amine
CID 176936032

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[3-[4-[[5-(2,2-difluoroethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]-2,7-diazaspiro[3.5]nonan-7-yl]-1,5-dimethylindazol-3-yl]-N-methyl-5-oxopentanamide?
The IUPAC name of 4-[6-[2-[3-[4-[[5-(2,2-difluoroethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]-2,7-diazaspiro[3.5]nonan-7-yl]-1,5-dimethylindazol-3-yl]-N-methyl-5-oxopentanamide (CID 178017661) is 4-[6-[2-[3-[4-[[5-(2,2-difluoroethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]-2,7-diazaspiro[3.5]nonan-7-yl]-1,5-dimethylindazol-3-yl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 4-[6-[2-[3-[4-[[5-(2,2-difluoroethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]-2,7-diazaspiro[3.5]nonan-7-yl]-1,5-dimethylindazol-3-yl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 4-[6-[2-[3-[4-[[5-(2,2-difluoroethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]-2,7-diazaspiro[3.5]nonan-7-yl]-1,5-dimethylindazol-3-yl]-N-methyl-5-oxopentanamide is CNC(=O)CCC(C=O)c1nn(C)c2cc(N3CCC4(CC3)CN(CCCSN3CCC(Nc5ncc(CC(F)F)cn5)CC3)C4)c(C)cc12.
What is the InChIKey of 4-[6-[2-[3-[4-[[5-(2,2-difluoroethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]-2,7-diazaspiro[3.5]nonan-7-yl]-1,5-dimethylindazol-3-yl]-N-methyl-5-oxopentanamide?
The InChIKey is NSLFPACMDHVTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51F2N9O2S/c1-25-17-29-31(44(3)43-34(29)27(22-48)5-6-33(49)39-2)19-30(25)46-14-9-36(10-15-46)23-45(24-36)11-4-16-50-47-12-7-28(8-13-47)42-35-40-20-26(21-41-35)18-32(37)38/h17,19-22,27-28,32H,4-16,18,23-24H2,1-3H3,(H,39,49)(H,40,41,42).
What are the key properties of 4-[6-[2-[3-[4-[[5-(2,2-difluoroethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]-2,7-diazaspiro[3.5]nonan-7-yl]-1,5-dimethylindazol-3-yl]-N-methyl-5-oxopentanamide?
4-[6-[2-[3-[4-[[5-(2,2-difluoroethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]-2,7-diazaspiro[3.5]nonan-7-yl]-1,5-dimethylindazol-3-yl]-N-methyl-5-oxopentanamide has a molecular weight of 711.93 g/mol, XLogP of 4.81, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[3-[4-[[5-(2,2-difluoroethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpropyl]-2,7-diazaspiro[3.5]nonan-7-yl]-1,5-dimethylindazol-3-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 178017661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).