N-(cyclopropylmethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide

C23H28FN3O4 — CID 99909331

About N-(cyclopropylmethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide

N-(cyclopropylmethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 99909331) has the molecular formula C23H28FN3O4 and a molecular weight of 429.49 g/mol. Its IUPAC name is N-(cyclopropylmethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(cyclopropylmethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 99909331
• Molecular Formula: C23H28FN3O4
• Molecular Weight: 429.49 g/mol
• Exact Mass: 429.21
• IUPAC Name: N-(cyclopropylmethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide
• SMILES: COc1ccc(CN(OCC2CC2)C(=O)c2cncc(N3CCC[C@@H]3CO)c2)cc1F
• InChI: InChI=1S/C23H28FN3O4/c1-30-22-7-6-17(9-21(22)24)13-27(31-15-16-4-5-16)23(29)18-10-20(12-25-11-18)26-8-2-3-19(26)14-28/h6-7,9-12,16,19,28H,2-5,8,13-15H2,1H3/t19-/m1/s1
• InChIKey: ZBWFBSQECDCBNO-LJQANCHMSA-N
• XLogP: 3.17
• TPSA: 75.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.49
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-(cyclopropylmethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide (CID 99909331) is N-(cyclopropylmethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-(cyclopropylmethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-(cyclopropylmethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide is COc1ccc(CN(OCC2CC2)C(=O)c2cncc(N3CCC[C@@H]3CO)c2)cc1F.

What is the InChIKey of N-(cyclopropylmethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide?

The InChIKey is ZBWFBSQECDCBNO-LJQANCHMSA-N. The full InChI is InChI=1S/C23H28FN3O4/c1-30-22-7-6-17(9-21(22)24)13-27(31-15-16-4-5-16)23(29)18-10-20(12-25-11-18)26-8-2-3-19(26)14-28/h6-7,9-12,16,19,28H,2-5,8,13-15H2,1H3/t19-/m1/s1.

What are the key properties of N-(cyclopropylmethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide?

N-(cyclopropylmethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 429.49 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 99909331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).