N-[(1S,3R)-5-carbamoyl-2-adamantyl]-4-[5-[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide

C33H41F2N7O2 — CID 66863810

About N-[(1S,3R)-5-carbamoyl-2-adamantyl]-4-[5-[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide

N-[(1S,3R)-5-carbamoyl-2-adamantyl]-4-[5-[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide (PubChem CID 66863810) has the molecular formula C33H41F2N7O2 and a molecular weight of 605.73 g/mol. Its IUPAC name is N-[(1S,3R)-5-carbamoyl-2-adamantyl]-4-[5-[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,3R)-5-carbamoyl-2-adamantyl]-4-[5-[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide
• PubChem CID: 66863810
• Molecular Formula: C33H41F2N7O2
• Molecular Weight: 605.73 g/mol
• Exact Mass: 605.33
• IUPAC Name: N-[(1S,3R)-5-carbamoyl-2-adamantyl]-4-[5-[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide
• SMILES: NC(=O)C12CC3C[C@H](C1)C(NC(=O)N1CCN(c4ccc(N5CCN(CC6CC6(F)F)CC5)cn4)c4ccccc41)[C@@H](C3)C2
• InChI: InChI=1S/C33H41F2N7O2/c34-33(35)18-24(33)20-39-7-9-40(10-8-39)25-5-6-28(37-19-25)41-11-12-42(27-4-2-1-3-26(27)41)31(44)38-29-22-13-21-14-23(29)17-32(15-21,16-22)30(36)43/h1-6,19,21-24,29H,7-18,20H2,(H2,36,43)(H,38,44)/t21?,22-,23+,24?,29?,32?
• InChIKey: AXYVXRBCSUOVND-GGUQSWKZSA-N
• XLogP: 4.21
• TPSA: 98.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.73
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-5-carbamoyl-2-adamantyl]-4-[5-[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide?

The IUPAC name of N-[(1S,3R)-5-carbamoyl-2-adamantyl]-4-[5-[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide (CID 66863810) is N-[(1S,3R)-5-carbamoyl-2-adamantyl]-4-[5-[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide.

What is the SMILES notation for N-[(1S,3R)-5-carbamoyl-2-adamantyl]-4-[5-[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide?

The canonical SMILES for N-[(1S,3R)-5-carbamoyl-2-adamantyl]-4-[5-[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide is NC(=O)C12CC3C[C@H](C1)C(NC(=O)N1CCN(c4ccc(N5CCN(CC6CC6(F)F)CC5)cn4)c4ccccc41)[C@@H](C3)C2.

What is the InChIKey of N-[(1S,3R)-5-carbamoyl-2-adamantyl]-4-[5-[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide?

The InChIKey is AXYVXRBCSUOVND-GGUQSWKZSA-N. The full InChI is InChI=1S/C33H41F2N7O2/c34-33(35)18-24(33)20-39-7-9-40(10-8-39)25-5-6-28(37-19-25)41-11-12-42(27-4-2-1-3-26(27)41)31(44)38-29-22-13-21-14-23(29)17-32(15-21,16-22)30(36)43/h1-6,19,21-24,29H,7-18,20H2,(H2,36,43)(H,38,44)/t21?,22-,23+,24?,29?,32?.

What are the key properties of N-[(1S,3R)-5-carbamoyl-2-adamantyl]-4-[5-[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide?

N-[(1S,3R)-5-carbamoyl-2-adamantyl]-4-[5-[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide has a molecular weight of 605.73 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,3R)-5-carbamoyl-2-adamantyl]-4-[5-[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide is sourced from PubChem (CID 66863810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).