(2R)-N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-methylcyclopropane-1-carboxamide;methyl formate

C26H29FN4O6 — CID 145336296

About (2R)-N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-methylcyclopropane-1-carboxamide;methyl formate

(2R)-N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-methylcyclopropane-1-carboxamide;methyl formate (PubChem CID 145336296) has the molecular formula C26H29FN4O6 and a molecular weight of 512.54 g/mol. Its IUPAC name is (2R)-N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-methylcyclopropane-1-carboxamide;methyl formate.

Molecular Properties

• Compound Name: (2R)-N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-methylcyclopropane-1-carboxamide;methyl formate
• PubChem CID: 145336296
• Molecular Formula: C26H29FN4O6
• Molecular Weight: 512.54 g/mol
• Exact Mass: 512.21
• IUPAC Name: (2R)-N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-methylcyclopropane-1-carboxamide;methyl formate
• SMILES: COC=O.C[C@@H]1CC1C(=O)Nc1cc(-c2ccc(OC3CCN(C(=O)CO)CC3F)c(C#N)c2)ccn1
• InChI: InChI=1S/C24H25FN4O4.C2H4O2/c1-14-8-18(14)24(32)28-22-10-16(4-6-27-22)15-2-3-20(17(9-15)11-26)33-21-5-7-29(12-19(21)25)23(31)13-30;1-4-2-3/h2-4,6,9-10,14,18-19,21,30H,5,7-8,12-13H2,1H3,(H,27,28,32);2H,1H3/t14-,18?,19?,21?;/m1./s1
• InChIKey: MMYKQMRANAZBQV-UWXUCMMASA-N
• XLogP: 2.31
• TPSA: 141.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.54
LogP ≤ 5	2.31
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 (2R)-N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-methylcyclopropane-1-carboxamide;methyl formate?

The IUPAC name of (2R)-N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-methylcyclopropane-1-carboxamide;methyl formate (CID 145336296) is (2R)-N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-methylcyclopropane-1-carboxamide;methyl formate.

What is the SMILES notation for (2R)-N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-methylcyclopropane-1-carboxamide;methyl formate?

The canonical SMILES for (2R)-N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-methylcyclopropane-1-carboxamide;methyl formate is COC=O.C[C@@H]1CC1C(=O)Nc1cc(-c2ccc(OC3CCN(C(=O)CO)CC3F)c(C#N)c2)ccn1.

What is the InChIKey of (2R)-N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-methylcyclopropane-1-carboxamide;methyl formate?

The InChIKey is MMYKQMRANAZBQV-UWXUCMMASA-N. The full InChI is InChI=1S/C24H25FN4O4.C2H4O2/c1-14-8-18(14)24(32)28-22-10-16(4-6-27-22)15-2-3-20(17(9-15)11-26)33-21-5-7-29(12-19(21)25)23(31)13-30;1-4-2-3/h2-4,6,9-10,14,18-19,21,30H,5,7-8,12-13H2,1H3,(H,27,28,32);2H,1H3/t14-,18?,19?,21?;/m1./s1.

What are the key properties of (2R)-N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-methylcyclopropane-1-carboxamide;methyl formate?

(2R)-N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-methylcyclopropane-1-carboxamide;methyl formate has a molecular weight of 512.54 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-methylcyclopropane-1-carboxamide;methyl formate is sourced from PubChem (CID 145336296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).