N-[4-fluoro-3-[3-(5-imino-6,6-dimethylheptan-3-yl)-4-methyloxolan-3-yl]phenyl]-5-methoxy-3-methylpyrazine-2-carboxamide

C27H37FN4O3 — CID 123970257

About N-[4-fluoro-3-[3-(5-imino-6,6-dimethylheptan-3-yl)-4-methyloxolan-3-yl]phenyl]-5-methoxy-3-methylpyrazine-2-carboxamide

N-[4-fluoro-3-[3-(5-imino-6,6-dimethylheptan-3-yl)-4-methyloxolan-3-yl]phenyl]-5-methoxy-3-methylpyrazine-2-carboxamide (PubChem CID 123970257) has the molecular formula C27H37FN4O3 and a molecular weight of 484.62 g/mol. Its IUPAC name is N-[4-fluoro-3-[3-(5-imino-6,6-dimethylheptan-3-yl)-4-methyloxolan-3-yl]phenyl]-5-methoxy-3-methylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-fluoro-3-[3-(5-imino-6,6-dimethylheptan-3-yl)-4-methyloxolan-3-yl]phenyl]-5-methoxy-3-methylpyrazine-2-carboxamide
• PubChem CID: 123970257
• Molecular Formula: C27H37FN4O3
• Molecular Weight: 484.62 g/mol
• Exact Mass: 484.28
• IUPAC Name: N-[4-fluoro-3-[3-(5-imino-6,6-dimethylheptan-3-yl)-4-methyloxolan-3-yl]phenyl]-5-methoxy-3-methylpyrazine-2-carboxamide
• SMILES: [H]/N=C(/CC(CC)C1(c2cc(NC(=O)c3ncc(OC)nc3C)ccc2F)COCC1C)C(C)(C)C
• InChI: InChI=1S/C27H37FN4O3/c1-8-18(11-22(29)26(4,5)6)27(15-35-14-16(27)2)20-12-19(9-10-21(20)28)32-25(33)24-17(3)31-23(34-7)13-30-24/h9-10,12-13,16,18,29H,8,11,14-15H2,1-7H3,(H,32,33)/b29-22-
• InChIKey: LZAHYBCZFJGYAP-IADYIPOJSA-N
• XLogP: 5.57
• TPSA: 97.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.62
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[3-(5-imino-6,6-dimethylheptan-3-yl)-4-methyloxolan-3-yl]phenyl]-5-methoxy-3-methylpyrazine-2-carboxamide?

The IUPAC name of N-[4-fluoro-3-[3-(5-imino-6,6-dimethylheptan-3-yl)-4-methyloxolan-3-yl]phenyl]-5-methoxy-3-methylpyrazine-2-carboxamide (CID 123970257) is N-[4-fluoro-3-[3-(5-imino-6,6-dimethylheptan-3-yl)-4-methyloxolan-3-yl]phenyl]-5-methoxy-3-methylpyrazine-2-carboxamide.

What is the SMILES notation for N-[4-fluoro-3-[3-(5-imino-6,6-dimethylheptan-3-yl)-4-methyloxolan-3-yl]phenyl]-5-methoxy-3-methylpyrazine-2-carboxamide?

The canonical SMILES for N-[4-fluoro-3-[3-(5-imino-6,6-dimethylheptan-3-yl)-4-methyloxolan-3-yl]phenyl]-5-methoxy-3-methylpyrazine-2-carboxamide is [H]/N=C(/CC(CC)C1(c2cc(NC(=O)c3ncc(OC)nc3C)ccc2F)COCC1C)C(C)(C)C.

What is the InChIKey of N-[4-fluoro-3-[3-(5-imino-6,6-dimethylheptan-3-yl)-4-methyloxolan-3-yl]phenyl]-5-methoxy-3-methylpyrazine-2-carboxamide?

The InChIKey is LZAHYBCZFJGYAP-IADYIPOJSA-N. The full InChI is InChI=1S/C27H37FN4O3/c1-8-18(11-22(29)26(4,5)6)27(15-35-14-16(27)2)20-12-19(9-10-21(20)28)32-25(33)24-17(3)31-23(34-7)13-30-24/h9-10,12-13,16,18,29H,8,11,14-15H2,1-7H3,(H,32,33)/b29-22-.

What are the key properties of N-[4-fluoro-3-[3-(5-imino-6,6-dimethylheptan-3-yl)-4-methyloxolan-3-yl]phenyl]-5-methoxy-3-methylpyrazine-2-carboxamide?

N-[4-fluoro-3-[3-(5-imino-6,6-dimethylheptan-3-yl)-4-methyloxolan-3-yl]phenyl]-5-methoxy-3-methylpyrazine-2-carboxamide has a molecular weight of 484.62 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-3-[3-(5-imino-6,6-dimethylheptan-3-yl)-4-methyloxolan-3-yl]phenyl]-5-methoxy-3-methylpyrazine-2-carboxamide is sourced from PubChem (CID 123970257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).