2-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone

C24H29ClF3N5O2 — CID 149306145

About 2-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone

2-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone (PubChem CID 149306145) has the molecular formula C24H29ClF3N5O2 and a molecular weight of 511.98 g/mol. Its IUPAC name is 2-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone
• PubChem CID: 149306145
• Molecular Formula: C24H29ClF3N5O2
• Molecular Weight: 511.98 g/mol
• Exact Mass: 511.20
• IUPAC Name: 2-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone
• SMILES: O=C(Cc1cc(-c2cncc(NCC3CCOCC3)n2)c(Cl)cn1)[C@H]1CCCN(CC(F)(F)F)C1
• InChI: InChI=1S/C24H29ClF3N5O2/c25-20-11-30-18(9-22(34)17-2-1-5-33(14-17)15-24(26,27)28)8-19(20)21-12-29-13-23(32-21)31-10-16-3-6-35-7-4-16/h8,11-13,16-17H,1-7,9-10,14-15H2,(H,31,32)/t17-/m0/s1
• InChIKey: XXSASUQJQKOZLI-KRWDZBQOSA-N
• XLogP: 4.42
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.98
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone?

The IUPAC name of 2-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone (CID 149306145) is 2-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone.

What is the SMILES notation for 2-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone?

The canonical SMILES for 2-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone is O=C(Cc1cc(-c2cncc(NCC3CCOCC3)n2)c(Cl)cn1)[C@H]1CCCN(CC(F)(F)F)C1.

What is the InChIKey of 2-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone?

The InChIKey is XXSASUQJQKOZLI-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H29ClF3N5O2/c25-20-11-30-18(9-22(34)17-2-1-5-33(14-17)15-24(26,27)28)8-19(20)21-12-29-13-23(32-21)31-10-16-3-6-35-7-4-16/h8,11-13,16-17H,1-7,9-10,14-15H2,(H,31,32)/t17-/m0/s1.

What are the key properties of 2-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone?

2-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone has a molecular weight of 511.98 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone is sourced from PubChem (CID 149306145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).