1-[4-cyclopropyl-2-[[formyl(oxan-2-yloxy)amino]methyl]butanoyl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide

C23H32FN5O5 — CID 76652330

IUPAC1-[4-cyclopropyl-2-[[formyl(oxan-2-yloxy)amino]methyl]butanoyl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide
SMILESO=CN(CC(CCC1CC1)C(=O)N1CC(F)CC1C(=O)Nc1cnccn1)OC1CCCCO1
InChIInChI=1S/C23H32FN5O5/c24-18-11-19(22(31)27-20-12-25-8-9-26-20)29(14-18)23(32)17(7-6-16-4-5-16)13-28(15-30)34-21-3-1-2-10-33-21/h8-9,12,15-19,21H,1-7,10-11,13-14H2,(H,26,27,31)
InChIKeyNTTGMJVBPZVYPW-UHFFFAOYSA-N
MW477.54 g/mol
LogP2.08
Rot. Bonds11

About 1-[4-cyclopropyl-2-[[formyl(oxan-2-yloxy)amino]methyl]butanoyl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide

1-[4-cyclopropyl-2-[[formyl(oxan-2-yloxy)amino]methyl]butanoyl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide (PubChem CID 76652330) has the molecular formula C23H32FN5O5 and a molecular weight of 477.54 g/mol. Its IUPAC name is 1-[4-cyclopropyl-2-[[formyl(oxan-2-yloxy)amino]methyl]butanoyl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[4-cyclopropyl-2-[[formyl(oxan-2-yloxy)amino]methyl]butanoyl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide
PubChem CID76652330
Molecular FormulaC23H32FN5O5
Molecular Weight477.54 g/mol
Exact Mass477.24
IUPAC Name1-[4-cyclopropyl-2-[[formyl(oxan-2-yloxy)amino]methyl]butanoyl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide
SMILESO=CN(CC(CCC1CC1)C(=O)N1CC(F)CC1C(=O)Nc1cnccn1)OC1CCCCO1
InChIInChI=1S/C23H32FN5O5/c24-18-11-19(22(31)27-20-12-25-8-9-26-20)29(14-18)23(32)17(7-6-16-4-5-16)13-28(15-30)34-21-3-1-2-10-33-21/h8-9,12,15-19,21H,1-7,10-11,13-14H2,(H,26,27,31)
InChIKeyNTTGMJVBPZVYPW-UHFFFAOYSA-N
XLogP2.08
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-cyclopropyl-2-[[formyl(oxan-2-yloxy)amino]methyl]butanoyl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[4-cyclopropyl-2-[[formyl(oxan-2-yloxy)amino]methyl]butanoyl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide (CID 76652330) is 1-[4-cyclopropyl-2-[[formyl(oxan-2-yloxy)amino]methyl]butanoyl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[4-cyclopropyl-2-[[formyl(oxan-2-yloxy)amino]methyl]butanoyl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[4-cyclopropyl-2-[[formyl(oxan-2-yloxy)amino]methyl]butanoyl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide is O=CN(CC(CCC1CC1)C(=O)N1CC(F)CC1C(=O)Nc1cnccn1)OC1CCCCO1.
What is the InChIKey of 1-[4-cyclopropyl-2-[[formyl(oxan-2-yloxy)amino]methyl]butanoyl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide?
The InChIKey is NTTGMJVBPZVYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN5O5/c24-18-11-19(22(31)27-20-12-25-8-9-26-20)29(14-18)23(32)17(7-6-16-4-5-16)13-28(15-30)34-21-3-1-2-10-33-21/h8-9,12,15-19,21H,1-7,10-11,13-14H2,(H,26,27,31).
What are the key properties of 1-[4-cyclopropyl-2-[[formyl(oxan-2-yloxy)amino]methyl]butanoyl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide?
1-[4-cyclopropyl-2-[[formyl(oxan-2-yloxy)amino]methyl]butanoyl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide has a molecular weight of 477.54 g/mol, XLogP of 2.08, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyclopropyl-2-[[formyl(oxan-2-yloxy)amino]methyl]butanoyl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 76652330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).