2-amino-7-fluoro-N-[5-fluoro-4-[4-[2-methoxyethyl(methyl)carbamoyl]piperidin-1-yl]piperidin-3-yl]-10-hexan-3-yl-4,5-dimethyl-3,4,6,7,8,9-hexahydro-2H-1,5-diazecine-3-carboxamide

C32H59F2N7O3 — CID 123913900

IUPAC2-amino-7-fluoro-N-[5-fluoro-4-[4-[2-methoxyethyl(methyl)carbamoyl]piperidin-1-yl]piperidin-3-yl]-10-hexan-3-yl-4,5-dimethyl-3,4,6,7,8,9-hexahydro-2H-1,5-diazecine-3-carboxamide
SMILESCCCC(CC)C1=NC(N)C(C(=O)NC2CNCC(F)C2N2CCC(C(=O)N(C)CCOC)CC2)C(C)N(C)CC(F)CC1
InChIInChI=1S/C32H59F2N7O3/c1-7-9-22(8-2)26-11-10-24(33)20-40(5)21(3)28(30(35)37-26)31(42)38-27-19-36-18-25(34)29(27)41-14-12-23(13-15-41)32(43)39(4)16-17-44-6/h21-25,27-30,36H,7-20,35H2,1-6H3,(H,38,42)
InChIKeyNHLMRKIZNHZGIM-UHFFFAOYSA-N
MW627.87 g/mol
LogP2.22
Rot. Bonds11

About 2-amino-7-fluoro-N-[5-fluoro-4-[4-[2-methoxyethyl(methyl)carbamoyl]piperidin-1-yl]piperidin-3-yl]-10-hexan-3-yl-4,5-dimethyl-3,4,6,7,8,9-hexahydro-2H-1,5-diazecine-3-carboxamide

2-amino-7-fluoro-N-[5-fluoro-4-[4-[2-methoxyethyl(methyl)carbamoyl]piperidin-1-yl]piperidin-3-yl]-10-hexan-3-yl-4,5-dimethyl-3,4,6,7,8,9-hexahydro-2H-1,5-diazecine-3-carboxamide (PubChem CID 123913900) has the molecular formula C32H59F2N7O3 and a molecular weight of 627.87 g/mol. Its IUPAC name is 2-amino-7-fluoro-N-[5-fluoro-4-[4-[2-methoxyethyl(methyl)carbamoyl]piperidin-1-yl]piperidin-3-yl]-10-hexan-3-yl-4,5-dimethyl-3,4,6,7,8,9-hexahydro-2H-1,5-diazecine-3-carboxamide.

Molecular Properties

Compound Name2-amino-7-fluoro-N-[5-fluoro-4-[4-[2-methoxyethyl(methyl)carbamoyl]piperidin-1-yl]piperidin-3-yl]-10-hexan-3-yl-4,5-dimethyl-3,4,6,7,8,9-hexahydro-2H-1,5-diazecine-3-carboxamide
PubChem CID123913900
Molecular FormulaC32H59F2N7O3
Molecular Weight627.87 g/mol
Exact Mass627.46
IUPAC Name2-amino-7-fluoro-N-[5-fluoro-4-[4-[2-methoxyethyl(methyl)carbamoyl]piperidin-1-yl]piperidin-3-yl]-10-hexan-3-yl-4,5-dimethyl-3,4,6,7,8,9-hexahydro-2H-1,5-diazecine-3-carboxamide
SMILESCCCC(CC)C1=NC(N)C(C(=O)NC2CNCC(F)C2N2CCC(C(=O)N(C)CCOC)CC2)C(C)N(C)CC(F)CC1
InChIInChI=1S/C32H59F2N7O3/c1-7-9-22(8-2)26-11-10-24(33)20-40(5)21(3)28(30(35)37-26)31(42)38-27-19-36-18-25(34)29(27)41-14-12-23(13-15-41)32(43)39(4)16-17-44-6/h21-25,27-30,36H,7-20,35H2,1-6H3,(H,38,42)
InChIKeyNHLMRKIZNHZGIM-UHFFFAOYSA-N
XLogP2.22
TPSA115.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.87
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-amino-7-fluoro-N-[5-fluoro-4-[4-[2-methoxyethyl(methyl)carbamoyl]piperidin-1-yl]piperidin-3-yl]-10-hexan-3-yl-4,5-dimethyl-3,4,6,7,8,9-hexahydro-2H-1,5-diazecine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-fluoro-N-[5-fluoro-4-[4-[2-methoxyethyl(methyl)carbamoyl]piperidin-1-yl]piperidin-3-yl]-10-hexan-3-yl-4,5-dimethyl-3,4,6,7,8,9-hexahydro-2H-1,5-diazecine-3-carboxamide?
The IUPAC name of 2-amino-7-fluoro-N-[5-fluoro-4-[4-[2-methoxyethyl(methyl)carbamoyl]piperidin-1-yl]piperidin-3-yl]-10-hexan-3-yl-4,5-dimethyl-3,4,6,7,8,9-hexahydro-2H-1,5-diazecine-3-carboxamide (CID 123913900) is 2-amino-7-fluoro-N-[5-fluoro-4-[4-[2-methoxyethyl(methyl)carbamoyl]piperidin-1-yl]piperidin-3-yl]-10-hexan-3-yl-4,5-dimethyl-3,4,6,7,8,9-hexahydro-2H-1,5-diazecine-3-carboxamide.
What is the SMILES notation for 2-amino-7-fluoro-N-[5-fluoro-4-[4-[2-methoxyethyl(methyl)carbamoyl]piperidin-1-yl]piperidin-3-yl]-10-hexan-3-yl-4,5-dimethyl-3,4,6,7,8,9-hexahydro-2H-1,5-diazecine-3-carboxamide?
The canonical SMILES for 2-amino-7-fluoro-N-[5-fluoro-4-[4-[2-methoxyethyl(methyl)carbamoyl]piperidin-1-yl]piperidin-3-yl]-10-hexan-3-yl-4,5-dimethyl-3,4,6,7,8,9-hexahydro-2H-1,5-diazecine-3-carboxamide is CCCC(CC)C1=NC(N)C(C(=O)NC2CNCC(F)C2N2CCC(C(=O)N(C)CCOC)CC2)C(C)N(C)CC(F)CC1.
What is the InChIKey of 2-amino-7-fluoro-N-[5-fluoro-4-[4-[2-methoxyethyl(methyl)carbamoyl]piperidin-1-yl]piperidin-3-yl]-10-hexan-3-yl-4,5-dimethyl-3,4,6,7,8,9-hexahydro-2H-1,5-diazecine-3-carboxamide?
The InChIKey is NHLMRKIZNHZGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H59F2N7O3/c1-7-9-22(8-2)26-11-10-24(33)20-40(5)21(3)28(30(35)37-26)31(42)38-27-19-36-18-25(34)29(27)41-14-12-23(13-15-41)32(43)39(4)16-17-44-6/h21-25,27-30,36H,7-20,35H2,1-6H3,(H,38,42).
What are the key properties of 2-amino-7-fluoro-N-[5-fluoro-4-[4-[2-methoxyethyl(methyl)carbamoyl]piperidin-1-yl]piperidin-3-yl]-10-hexan-3-yl-4,5-dimethyl-3,4,6,7,8,9-hexahydro-2H-1,5-diazecine-3-carboxamide?
2-amino-7-fluoro-N-[5-fluoro-4-[4-[2-methoxyethyl(methyl)carbamoyl]piperidin-1-yl]piperidin-3-yl]-10-hexan-3-yl-4,5-dimethyl-3,4,6,7,8,9-hexahydro-2H-1,5-diazecine-3-carboxamide has a molecular weight of 627.87 g/mol, XLogP of 2.22, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-fluoro-N-[5-fluoro-4-[4-[2-methoxyethyl(methyl)carbamoyl]piperidin-1-yl]piperidin-3-yl]-10-hexan-3-yl-4,5-dimethyl-3,4,6,7,8,9-hexahydro-2H-1,5-diazecine-3-carboxamide is sourced from PubChem (CID 123913900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).