4-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-fluoro-2-methyl-6-(1-methylcyclohexyl)-1,5-diazecane-3-carboxamide

C35H62F2N8O2 — CID 123279731

IUPAC4-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-fluoro-2-methyl-6-(1-methylcyclohexyl)-1,5-diazecane-3-carboxamide
SMILESCC1NCC(F)CCC(C2(C)CCCCC2)NC(N)C1C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CCN3CCC2CC3)CC1
InChIInChI=1S/C35H62F2N8O2/c1-23-30(32(38)42-29(7-6-25(36)20-40-23)35(2)12-4-3-5-13-35)33(46)41-28-22-39-21-27(37)31(28)44-16-8-24(9-17-44)34(47)45-19-18-43-14-10-26(45)11-15-43/h23-32,39-40,42H,3-22,38H2,1-2H3,(H,41,46)
InChIKeyFSBILOJEMWUWBF-UHFFFAOYSA-N
MW664.93 g/mol
LogP1.74
Rot. Bonds5

About 4-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-fluoro-2-methyl-6-(1-methylcyclohexyl)-1,5-diazecane-3-carboxamide

4-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-fluoro-2-methyl-6-(1-methylcyclohexyl)-1,5-diazecane-3-carboxamide (PubChem CID 123279731) has the molecular formula C35H62F2N8O2 and a molecular weight of 664.93 g/mol. Its IUPAC name is 4-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-fluoro-2-methyl-6-(1-methylcyclohexyl)-1,5-diazecane-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-fluoro-2-methyl-6-(1-methylcyclohexyl)-1,5-diazecane-3-carboxamide
PubChem CID123279731
Molecular FormulaC35H62F2N8O2
Molecular Weight664.93 g/mol
Exact Mass664.50
IUPAC Name4-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-fluoro-2-methyl-6-(1-methylcyclohexyl)-1,5-diazecane-3-carboxamide
SMILESCC1NCC(F)CCC(C2(C)CCCCC2)NC(N)C1C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CCN3CCC2CC3)CC1
InChIInChI=1S/C35H62F2N8O2/c1-23-30(32(38)42-29(7-6-25(36)20-40-23)35(2)12-4-3-5-13-35)33(46)41-28-22-39-21-27(37)31(28)44-16-8-24(9-17-44)34(47)45-19-18-43-14-10-26(45)11-15-43/h23-32,39-40,42H,3-22,38H2,1-2H3,(H,41,46)
InChIKeyFSBILOJEMWUWBF-UHFFFAOYSA-N
XLogP1.74
TPSA118.00 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.93
LogP ≤ 51.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 4-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-fluoro-2-methyl-6-(1-methylcyclohexyl)-1,5-diazecane-3-carboxamide with MolForge

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Related Compounds

4-amino-9-fluoro-N-[5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-methyl-6-(1-methylcycloheptyl)-1,5-diazecane-3-carboxamide
CID 123455014
4-amino-9-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-2-methyl-6-(1-methylcyclohexyl)-1,5-diazecane-3-carboxamide
CID 123516058
9-amino-N-[4-[4-[2-(dimethylamino)ethylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-4-fluorospiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide
CID 123781556
4-amino-9-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]piperidin-3-yl]-6-hexan-3-yl-2-methyl-1,5-diazecane-3-carboxamide
CID 134321857
9-amino-N-[4-[4-[3-(dimethylamino)propyl-methylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-4-fluorospiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide
CID 155150603
4-amino-9-fluoro-2-methyl-6-(1-methylcyclohexyl)-N-[4-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]piperidin-3-yl]-1,5-diazecane-3-carboxamide
CID 155151071
9-amino-14-fluoro-N-[4-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]-8,12-diazatricyclo[9.4.1.01,7]hexadecane-10-carboxamide
CID 156280923
3,3-diamino-N-[4-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(5-fluoro-3-azaspiro[6.6]tridecan-2-yl)propanamide
CID 156280981
4-amino-N-[4-[4-[3-(dimethylamino)propylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-fluoro-6-heptan-4-yl-2-methyl-1,5-diazecane-3-carboxamide
CID 156281161
3,3-diamino-2-(11-fluoro-4-methyl-9-azaspiro[5.6]dodecan-8-yl)-N-[5-methyl-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 163456946

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-fluoro-2-methyl-6-(1-methylcyclohexyl)-1,5-diazecane-3-carboxamide?
The IUPAC name of 4-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-fluoro-2-methyl-6-(1-methylcyclohexyl)-1,5-diazecane-3-carboxamide (CID 123279731) is 4-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-fluoro-2-methyl-6-(1-methylcyclohexyl)-1,5-diazecane-3-carboxamide.
What is the SMILES notation for 4-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-fluoro-2-methyl-6-(1-methylcyclohexyl)-1,5-diazecane-3-carboxamide?
The canonical SMILES for 4-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-fluoro-2-methyl-6-(1-methylcyclohexyl)-1,5-diazecane-3-carboxamide is CC1NCC(F)CCC(C2(C)CCCCC2)NC(N)C1C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CCN3CCC2CC3)CC1.
What is the InChIKey of 4-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-fluoro-2-methyl-6-(1-methylcyclohexyl)-1,5-diazecane-3-carboxamide?
The InChIKey is FSBILOJEMWUWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62F2N8O2/c1-23-30(32(38)42-29(7-6-25(36)20-40-23)35(2)12-4-3-5-13-35)33(46)41-28-22-39-21-27(37)31(28)44-16-8-24(9-17-44)34(47)45-19-18-43-14-10-26(45)11-15-43/h23-32,39-40,42H,3-22,38H2,1-2H3,(H,41,46).
What are the key properties of 4-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-fluoro-2-methyl-6-(1-methylcyclohexyl)-1,5-diazecane-3-carboxamide?
4-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-fluoro-2-methyl-6-(1-methylcyclohexyl)-1,5-diazecane-3-carboxamide has a molecular weight of 664.93 g/mol, XLogP of 1.74, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-fluoro-2-methyl-6-(1-methylcyclohexyl)-1,5-diazecane-3-carboxamide is sourced from PubChem (CID 123279731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).