N-[[(2S)-1-[(3E)-3-butylidene-4-fluoro-5-methoxy-1H-isoindol-2-yl]-2-(6-fluorofuro[3,2-b]pyridin-2-yl)propan-2-yl]carbamoyl]formamide;4-methylmorpholine

C30H37F2N5O5 — CID 143989920

About N-[[(2S)-1-[(3E)-3-butylidene-4-fluoro-5-methoxy-1H-isoindol-2-yl]-2-(6-fluorofuro[3,2-b]pyridin-2-yl)propan-2-yl]carbamoyl]formamide;4-methylmorpholine

N-[[(2S)-1-[(3E)-3-butylidene-4-fluoro-5-methoxy-1H-isoindol-2-yl]-2-(6-fluorofuro[3,2-b]pyridin-2-yl)propan-2-yl]carbamoyl]formamide;4-methylmorpholine (PubChem CID 143989920) has the molecular formula C30H37F2N5O5 and a molecular weight of 585.65 g/mol. Its IUPAC name is N-[[(2S)-1-[(3E)-3-butylidene-4-fluoro-5-methoxy-1H-isoindol-2-yl]-2-(6-fluorofuro[3,2-b]pyridin-2-yl)propan-2-yl]carbamoyl]formamide;4-methylmorpholine.

Molecular Properties

• Compound Name: N-[[(2S)-1-[(3E)-3-butylidene-4-fluoro-5-methoxy-1H-isoindol-2-yl]-2-(6-fluorofuro[3,2-b]pyridin-2-yl)propan-2-yl]carbamoyl]formamide;4-methylmorpholine
• PubChem CID: 143989920
• Molecular Formula: C30H37F2N5O5
• Molecular Weight: 585.65 g/mol
• Exact Mass: 585.28
• IUPAC Name: N-[[(2S)-1-[(3E)-3-butylidene-4-fluoro-5-methoxy-1H-isoindol-2-yl]-2-(6-fluorofuro[3,2-b]pyridin-2-yl)propan-2-yl]carbamoyl]formamide;4-methylmorpholine
• SMILES: CCC/C=C1\c2c(ccc(OC)c2F)CN1C[C@](C)(NC(=O)NC=O)c1cc2ncc(F)cc2o1.CN1CCOCC1
• InChI: InChI=1S/C25H26F2N4O4.C5H11NO/c1-4-5-6-18-22-15(7-8-19(34-3)23(22)27)12-31(18)13-25(2,30-24(33)29-14-32)21-10-17-20(35-21)9-16(26)11-28-17;1-6-2-4-7-5-3-6/h6-11,14H,4-5,12-13H2,1-3H3,(H2,29,30,32,33);2-5H2,1H3/b18-6+;/t25-;/m0./s1
• InChIKey: MJFQKCRVPQSLSR-NKKITBPTSA-N
• XLogP: 4.39
• TPSA: 109.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.65
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[(3E)-3-butylidene-4-fluoro-5-methoxy-1H-isoindol-2-yl]-2-(6-fluorofuro[3,2-b]pyridin-2-yl)propan-2-yl]carbamoyl]formamide;4-methylmorpholine?

The IUPAC name of N-[[(2S)-1-[(3E)-3-butylidene-4-fluoro-5-methoxy-1H-isoindol-2-yl]-2-(6-fluorofuro[3,2-b]pyridin-2-yl)propan-2-yl]carbamoyl]formamide;4-methylmorpholine (CID 143989920) is N-[[(2S)-1-[(3E)-3-butylidene-4-fluoro-5-methoxy-1H-isoindol-2-yl]-2-(6-fluorofuro[3,2-b]pyridin-2-yl)propan-2-yl]carbamoyl]formamide;4-methylmorpholine.

What is the SMILES notation for N-[[(2S)-1-[(3E)-3-butylidene-4-fluoro-5-methoxy-1H-isoindol-2-yl]-2-(6-fluorofuro[3,2-b]pyridin-2-yl)propan-2-yl]carbamoyl]formamide;4-methylmorpholine?

The canonical SMILES for N-[[(2S)-1-[(3E)-3-butylidene-4-fluoro-5-methoxy-1H-isoindol-2-yl]-2-(6-fluorofuro[3,2-b]pyridin-2-yl)propan-2-yl]carbamoyl]formamide;4-methylmorpholine is CCC/C=C1\c2c(ccc(OC)c2F)CN1C[C@](C)(NC(=O)NC=O)c1cc2ncc(F)cc2o1.CN1CCOCC1.

What is the InChIKey of N-[[(2S)-1-[(3E)-3-butylidene-4-fluoro-5-methoxy-1H-isoindol-2-yl]-2-(6-fluorofuro[3,2-b]pyridin-2-yl)propan-2-yl]carbamoyl]formamide;4-methylmorpholine?

The InChIKey is MJFQKCRVPQSLSR-NKKITBPTSA-N. The full InChI is InChI=1S/C25H26F2N4O4.C5H11NO/c1-4-5-6-18-22-15(7-8-19(34-3)23(22)27)12-31(18)13-25(2,30-24(33)29-14-32)21-10-17-20(35-21)9-16(26)11-28-17;1-6-2-4-7-5-3-6/h6-11,14H,4-5,12-13H2,1-3H3,(H2,29,30,32,33);2-5H2,1H3/b18-6+;/t25-;/m0./s1.

What are the key properties of N-[[(2S)-1-[(3E)-3-butylidene-4-fluoro-5-methoxy-1H-isoindol-2-yl]-2-(6-fluorofuro[3,2-b]pyridin-2-yl)propan-2-yl]carbamoyl]formamide;4-methylmorpholine?

N-[[(2S)-1-[(3E)-3-butylidene-4-fluoro-5-methoxy-1H-isoindol-2-yl]-2-(6-fluorofuro[3,2-b]pyridin-2-yl)propan-2-yl]carbamoyl]formamide;4-methylmorpholine has a molecular weight of 585.65 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-1-[(3E)-3-butylidene-4-fluoro-5-methoxy-1H-isoindol-2-yl]-2-(6-fluorofuro[3,2-b]pyridin-2-yl)propan-2-yl]carbamoyl]formamide;4-methylmorpholine is sourced from PubChem (CID 143989920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).