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

C31H59F2N9O2 — CID 134321857

IUPAC4-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
SMILESCCCC(CC)C1CCC(F)CNC(C)C(C(=O)NC2CNCC(F)C2N2CCN(C(=O)N3CCN(C)CC3)CC2)C(N)N1
InChIInChI=1S/C31H59F2N9O2/c1-5-7-22(6-2)25-9-8-23(32)18-36-21(3)27(29(34)37-25)30(43)38-26-20-35-19-24(33)28(26)40-14-16-42(17-15-40)31(44)41-12-10-39(4)11-13-41/h21-29,35-37H,5-20,34H2,1-4H3,(H,38,43)
InChIKeySACJJOKIUUDDMG-UHFFFAOYSA-N
MW627.87 g/mol
LogP0.56
Rot. Bonds7

About 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

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 (PubChem CID 134321857) has the molecular formula C31H59F2N9O2 and a molecular weight of 627.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID134321857
Molecular FormulaC31H59F2N9O2
Molecular Weight627.87 g/mol
Exact Mass627.48
IUPAC Name4-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
SMILESCCCC(CC)C1CCC(F)CNC(C)C(C(=O)NC2CNCC(F)C2N2CCN(C(=O)N3CCN(C)CC3)CC2)C(N)N1
InChIInChI=1S/C31H59F2N9O2/c1-5-7-22(6-2)25-9-8-23(32)18-36-21(3)27(29(34)37-25)30(43)38-26-20-35-19-24(33)28(26)40-14-16-42(17-15-40)31(44)41-12-10-39(4)11-13-41/h21-29,35-37H,5-20,34H2,1-4H3,(H,38,43)
InChIKeySACJJOKIUUDDMG-UHFFFAOYSA-N
XLogP0.56
TPSA121.24 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.87
LogP ≤ 50.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-amino-N-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-4-fluoro-11-heptan-3-yl-11-methyl-2,8-diazabicyclo[5.3.1]undecane-10-carboxamide
CID 123179636
N-[4-(4-acetylpiperazin-1-yl)-5-fluoropiperidin-3-yl]-2-amino-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643814
(6Z,9E)-4-amino-9-fluoro-N-[(4S)-5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2,6-dimethyl-1,2,3,4,5,8-hexahydro-1,5-diazecine-3-carboxamide
CID 155150782
2-amino-6-fluoro-N-[5-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643746
2-amino-6-fluoro-N-(5-fluoro-4-piperidin-1-ylpiperidin-3-yl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643744
2-amino-6-fluoro-N-[5-fluoro-4-[4-[(3S)-3-methylpiperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643831
2-amino-6-fluoro-N-[5-fluoro-4-[4-(morpholine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140644146
2-amino-N-[4-[4-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140644191
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
2-amino-N-[4-[4-(dimethylsulfamoyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140800766
2-amino-N-[4-[4-(4,7-diazaspiro[2.5]octane-7-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140644052
2-amino-6-fluoro-N-[5-fluoro-4-[4-(3-methylsulfonylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643768

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(CC)C1CCC(F)CNC(C)C(C(=O)NC2CNCC(F)C2N2CCN(C(=O)N3CCN(C)CC3)CC2)C(N)N1.
What is the InChIKey of 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?
The InChIKey is SACJJOKIUUDDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H59F2N9O2/c1-5-7-22(6-2)25-9-8-23(32)18-36-21(3)27(29(34)37-25)30(43)38-26-20-35-19-24(33)28(26)40-14-16-42(17-15-40)31(44)41-12-10-39(4)11-13-41/h21-29,35-37H,5-20,34H2,1-4H3,(H,38,43).
What are the key properties of 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?
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 has a molecular weight of 627.87 g/mol, XLogP of 0.56, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134321857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).