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

C35H62F2N8O3 — CID 123516058

About 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

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 (PubChem CID 123516058) has the molecular formula C35H62F2N8O3 and a molecular weight of 680.93 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 123516058
• Molecular Formula: C35H62F2N8O3
• Molecular Weight: 680.93 g/mol
• Exact Mass: 680.49
• IUPAC Name: 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
• SMILES: CC1NCC(F)CCC(C2(C)CCCCC2)NC(N)C1C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1
• InChI: InChI=1S/C35H62F2N8O3/c1-23-30(32(38)42-29(7-6-25(36)18-40-23)35(2)10-4-3-5-11-35)33(46)41-28-20-39-19-27(37)31(28)44-12-8-24(9-13-44)34(47)45-16-14-43(15-17-45)26-21-48-22-26/h23-32,39-40,42H,3-22,38H2,1-2H3,(H,41,46)
• InChIKey: HJJJIMGDRCHRJD-UHFFFAOYSA-N
• XLogP: 0.98
• TPSA: 127.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.93
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1NCC(F)CCC(C2(C)CCCCC2)NC(N)C1C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1.

What is the InChIKey of 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?

The InChIKey is HJJJIMGDRCHRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62F2N8O3/c1-23-30(32(38)42-29(7-6-25(36)18-40-23)35(2)10-4-3-5-11-35)33(46)41-28-20-39-19-27(37)31(28)44-12-8-24(9-13-44)34(47)45-16-14-43(15-17-45)26-21-48-22-26/h23-32,39-40,42H,3-22,38H2,1-2H3,(H,41,46).

What are the key properties of 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?

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 has a molecular weight of 680.93 g/mol, XLogP of 0.98, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 123516058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).