N-[5-chloro-4-[3-fluoro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide

C21H26ClFN6O3 — CID 77407659

About N-[5-chloro-4-[3-fluoro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide

N-[5-chloro-4-[3-fluoro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide (PubChem CID 77407659) has the molecular formula C21H26ClFN6O3 and a molecular weight of 464.93 g/mol. Its IUPAC name is N-[5-chloro-4-[3-fluoro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-[3-fluoro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide
• PubChem CID: 77407659
• Molecular Formula: C21H26ClFN6O3
• Molecular Weight: 464.93 g/mol
• Exact Mass: 464.17
• IUPAC Name: N-[5-chloro-4-[3-fluoro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide
• SMILES: O=C(Nc1cc(-c2nc(NCC3CCOCC3)cnc2F)c(Cl)cn1)C1CNCCOC1
• InChI: InChI=1S/C21H26ClFN6O3/c22-16-10-26-17(29-21(30)14-9-24-3-6-32-12-14)7-15(16)19-20(23)27-11-18(28-19)25-8-13-1-4-31-5-2-13/h7,10-11,13-14,24H,1-6,8-9,12H2,(H,25,28)(H,26,29,30)
• InChIKey: PPGOPUSPALCVTH-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 110.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.93
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[3-fluoro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide?

The IUPAC name of N-[5-chloro-4-[3-fluoro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide (CID 77407659) is N-[5-chloro-4-[3-fluoro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide.

What is the SMILES notation for N-[5-chloro-4-[3-fluoro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide?

The canonical SMILES for N-[5-chloro-4-[3-fluoro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide is O=C(Nc1cc(-c2nc(NCC3CCOCC3)cnc2F)c(Cl)cn1)C1CNCCOC1.

What is the InChIKey of N-[5-chloro-4-[3-fluoro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide?

The InChIKey is PPGOPUSPALCVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN6O3/c22-16-10-26-17(29-21(30)14-9-24-3-6-32-12-14)7-15(16)19-20(23)27-11-18(28-19)25-8-13-1-4-31-5-2-13/h7,10-11,13-14,24H,1-6,8-9,12H2,(H,25,28)(H,26,29,30).

What are the key properties of N-[5-chloro-4-[3-fluoro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide?

N-[5-chloro-4-[3-fluoro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide has a molecular weight of 464.93 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-4-[3-fluoro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide is sourced from PubChem (CID 77407659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).