1-[3-amino-6-[3-[(2-chlorophenyl)methoxy]-2,6-difluorophenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone

C30H28ClF2N5O2 — CID 152862762

About 1-[3-amino-6-[3-[(2-chlorophenyl)methoxy]-2,6-difluorophenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone

1-[3-amino-6-[3-[(2-chlorophenyl)methoxy]-2,6-difluorophenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone (PubChem CID 152862762) has the molecular formula C30H28ClF2N5O2 and a molecular weight of 564.04 g/mol. Its IUPAC name is 1-[3-amino-6-[3-[(2-chlorophenyl)methoxy]-2,6-difluorophenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-amino-6-[3-[(2-chlorophenyl)methoxy]-2,6-difluorophenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone
• PubChem CID: 152862762
• Molecular Formula: C30H28ClF2N5O2
• Molecular Weight: 564.04 g/mol
• Exact Mass: 563.19
• IUPAC Name: 1-[3-amino-6-[3-[(2-chlorophenyl)methoxy]-2,6-difluorophenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone
• SMILES: Nc1ccc(-c2c(F)ccc(OCc3ccccc3Cl)c2F)nc1C(=O)Cc1cnccc1N1CCC[C@H](N)C1
• InChI: InChI=1S/C30H28ClF2N5O2/c31-21-6-2-1-4-18(21)17-40-27-10-7-22(32)28(29(27)33)24-9-8-23(35)30(37-24)26(39)14-19-15-36-12-11-25(19)38-13-3-5-20(34)16-38/h1-2,4,6-12,15,20H,3,5,13-14,16-17,34-35H2/t20-/m0/s1
• InChIKey: TXWJAOJMWDSDPI-FQEVSTJZSA-N
• XLogP: 5.59
• TPSA: 107.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.04
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-[3-[(2-chlorophenyl)methoxy]-2,6-difluorophenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone?

The IUPAC name of 1-[3-amino-6-[3-[(2-chlorophenyl)methoxy]-2,6-difluorophenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone (CID 152862762) is 1-[3-amino-6-[3-[(2-chlorophenyl)methoxy]-2,6-difluorophenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone.

What is the SMILES notation for 1-[3-amino-6-[3-[(2-chlorophenyl)methoxy]-2,6-difluorophenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone?

The canonical SMILES for 1-[3-amino-6-[3-[(2-chlorophenyl)methoxy]-2,6-difluorophenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone is Nc1ccc(-c2c(F)ccc(OCc3ccccc3Cl)c2F)nc1C(=O)Cc1cnccc1N1CCC[C@H](N)C1.

What is the InChIKey of 1-[3-amino-6-[3-[(2-chlorophenyl)methoxy]-2,6-difluorophenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone?

The InChIKey is TXWJAOJMWDSDPI-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H28ClF2N5O2/c31-21-6-2-1-4-18(21)17-40-27-10-7-22(32)28(29(27)33)24-9-8-23(35)30(37-24)26(39)14-19-15-36-12-11-25(19)38-13-3-5-20(34)16-38/h1-2,4,6-12,15,20H,3,5,13-14,16-17,34-35H2/t20-/m0/s1.

What are the key properties of 1-[3-amino-6-[3-[(2-chlorophenyl)methoxy]-2,6-difluorophenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone?

1-[3-amino-6-[3-[(2-chlorophenyl)methoxy]-2,6-difluorophenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone has a molecular weight of 564.04 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-amino-6-[3-[(2-chlorophenyl)methoxy]-2,6-difluorophenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 152862762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).