2-amino-N-[1-ethyl-4-[4-(piperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-6-fluoro-8-methyl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide

C26H48FN8O2+ — CID 163976944

IUPAC2-amino-N-[1-ethyl-4-[4-(piperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-6-fluoro-8-methyl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
SMILESCCN1CCC(C2CCC(C(=O)N3CCNCC3)CC2)C(NC(=O)C2C(N)N[N+]3(C)CC(F)CNC23)C1
InChIInChI=1S/C26H47FN8O2/c1-3-33-11-8-20(17-4-6-18(7-5-17)26(37)34-12-9-29-10-13-34)21(15-33)31-25(36)22-23(28)32-35(2)16-19(27)14-30-24(22)35/h17-24,29-30,32H,3-16,28H2,1-2H3/p+1
InChIKeyLOBGJLTXGBNLRY-UHFFFAOYSA-O
MW523.72 g/mol
LogP-0.82
Rot. Bonds5

About 2-amino-N-[1-ethyl-4-[4-(piperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-6-fluoro-8-methyl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide

2-amino-N-[1-ethyl-4-[4-(piperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-6-fluoro-8-methyl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (PubChem CID 163976944) has the molecular formula C26H48FN8O2+ and a molecular weight of 523.72 g/mol. Its IUPAC name is 2-amino-N-[1-ethyl-4-[4-(piperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-6-fluoro-8-methyl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[1-ethyl-4-[4-(piperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-6-fluoro-8-methyl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
PubChem CID163976944
Molecular FormulaC26H48FN8O2+
Molecular Weight523.72 g/mol
Exact Mass523.39
IUPAC Name2-amino-N-[1-ethyl-4-[4-(piperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-6-fluoro-8-methyl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
SMILESCCN1CCC(C2CCC(C(=O)N3CCNCC3)CC2)C(NC(=O)C2C(N)N[N+]3(C)CC(F)CNC23)C1
InChIInChI=1S/C26H47FN8O2/c1-3-33-11-8-20(17-4-6-18(7-5-17)26(37)34-12-9-29-10-13-34)21(15-33)31-25(36)22-23(28)32-35(2)16-19(27)14-30-24(22)35/h17-24,29-30,32H,3-16,28H2,1-2H3/p+1
InChIKeyLOBGJLTXGBNLRY-UHFFFAOYSA-O
XLogP-0.82
TPSA114.76 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.72
LogP ≤ 5-0.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-amino-N-[1-ethyl-4-[4-(piperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-6-fluoro-8-methyl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-8-ium-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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-ethyl-4-[4-(piperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-6-fluoro-8-methyl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?
The IUPAC name of 2-amino-N-[1-ethyl-4-[4-(piperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-6-fluoro-8-methyl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (CID 163976944) is 2-amino-N-[1-ethyl-4-[4-(piperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-6-fluoro-8-methyl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide.
What is the SMILES notation for 2-amino-N-[1-ethyl-4-[4-(piperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-6-fluoro-8-methyl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?
The canonical SMILES for 2-amino-N-[1-ethyl-4-[4-(piperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-6-fluoro-8-methyl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide is CCN1CCC(C2CCC(C(=O)N3CCNCC3)CC2)C(NC(=O)C2C(N)N[N+]3(C)CC(F)CNC23)C1.
What is the InChIKey of 2-amino-N-[1-ethyl-4-[4-(piperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-6-fluoro-8-methyl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?
The InChIKey is LOBGJLTXGBNLRY-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H47FN8O2/c1-3-33-11-8-20(17-4-6-18(7-5-17)26(37)34-12-9-29-10-13-34)21(15-33)31-25(36)22-23(28)32-35(2)16-19(27)14-30-24(22)35/h17-24,29-30,32H,3-16,28H2,1-2H3/p+1.
What are the key properties of 2-amino-N-[1-ethyl-4-[4-(piperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-6-fluoro-8-methyl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?
2-amino-N-[1-ethyl-4-[4-(piperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-6-fluoro-8-methyl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide has a molecular weight of 523.72 g/mol, XLogP of -0.82, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-ethyl-4-[4-(piperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-6-fluoro-8-methyl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide is sourced from PubChem (CID 163976944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).