N-[2-fluoro-4-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-3-(2-isocyanopropan-2-yl)pyrrolidine-1-carboxamide

C30H38FN5O4 — CID 167395811

About N-[2-fluoro-4-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-3-(2-isocyanopropan-2-yl)pyrrolidine-1-carboxamide

N-[2-fluoro-4-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-3-(2-isocyanopropan-2-yl)pyrrolidine-1-carboxamide (PubChem CID 167395811) has the molecular formula C30H38FN5O4 and a molecular weight of 551.66 g/mol. Its IUPAC name is N-[2-fluoro-4-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-3-(2-isocyanopropan-2-yl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-fluoro-4-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-3-(2-isocyanopropan-2-yl)pyrrolidine-1-carboxamide
• PubChem CID: 167395811
• Molecular Formula: C30H38FN5O4
• Molecular Weight: 551.66 g/mol
• Exact Mass: 551.29
• IUPAC Name: N-[2-fluoro-4-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-3-(2-isocyanopropan-2-yl)pyrrolidine-1-carboxamide
• SMILES: [C-]#[N+]C(C)(C)C1CCN(C(=O)Nc2cc(-c3cnc(OC4CCOCC4)c(N4CCOCC4)c3)c(C)cc2F)C1
• InChI: InChI=1S/C30H38FN5O4/c1-20-15-25(31)26(34-29(37)36-8-5-22(19-36)30(2,3)32-4)17-24(20)21-16-27(35-9-13-39-14-10-35)28(33-18-21)40-23-6-11-38-12-7-23/h15-18,22-23H,5-14,19H2,1-3H3,(H,34,37)
• InChIKey: GBIVWCUGFQYBPD-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 80.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.66
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-3-(2-isocyanopropan-2-yl)pyrrolidine-1-carboxamide?

The IUPAC name of N-[2-fluoro-4-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-3-(2-isocyanopropan-2-yl)pyrrolidine-1-carboxamide (CID 167395811) is N-[2-fluoro-4-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-3-(2-isocyanopropan-2-yl)pyrrolidine-1-carboxamide.

What is the SMILES notation for N-[2-fluoro-4-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-3-(2-isocyanopropan-2-yl)pyrrolidine-1-carboxamide?

The canonical SMILES for N-[2-fluoro-4-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-3-(2-isocyanopropan-2-yl)pyrrolidine-1-carboxamide is [C-]#[N+]C(C)(C)C1CCN(C(=O)Nc2cc(-c3cnc(OC4CCOCC4)c(N4CCOCC4)c3)c(C)cc2F)C1.

What is the InChIKey of N-[2-fluoro-4-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-3-(2-isocyanopropan-2-yl)pyrrolidine-1-carboxamide?

The InChIKey is GBIVWCUGFQYBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN5O4/c1-20-15-25(31)26(34-29(37)36-8-5-22(19-36)30(2,3)32-4)17-24(20)21-16-27(35-9-13-39-14-10-35)28(33-18-21)40-23-6-11-38-12-7-23/h15-18,22-23H,5-14,19H2,1-3H3,(H,34,37).

What are the key properties of N-[2-fluoro-4-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-3-(2-isocyanopropan-2-yl)pyrrolidine-1-carboxamide?

N-[2-fluoro-4-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-3-(2-isocyanopropan-2-yl)pyrrolidine-1-carboxamide has a molecular weight of 551.66 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-4-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-3-(2-isocyanopropan-2-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 167395811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).