N-[2-[4-(1-amino-1-cyclopropylethyl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide

C30H33F4N3O5 — CID 122521263

About N-[2-[4-(1-amino-1-cyclopropylethyl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide

N-[2-[4-(1-amino-1-cyclopropylethyl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide (PubChem CID 122521263) has the molecular formula C30H33F4N3O5 and a molecular weight of 591.60 g/mol. Its IUPAC name is N-[2-[4-(1-amino-1-cyclopropylethyl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[4-(1-amino-1-cyclopropylethyl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide
• PubChem CID: 122521263
• Molecular Formula: C30H33F4N3O5
• Molecular Weight: 591.60 g/mol
• Exact Mass: 591.24
• IUPAC Name: N-[2-[4-(1-amino-1-cyclopropylethyl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NCC(O)(c2cc(C(C)(N)C3CC3)cc(-c3ccc(F)cc3)n2)C(F)(F)F)ccc1OC[C@@H](C)O
• InChI: InChI=1S/C30H33F4N3O5/c1-17(38)15-42-24-11-6-19(12-25(24)41-3)27(39)36-16-29(40,30(32,33)34)26-14-21(28(2,35)20-7-8-20)13-23(37-26)18-4-9-22(31)10-5-18/h4-6,9-14,17,20,38,40H,7-8,15-16,35H2,1-3H3,(H,36,39)/t17-,28?,29?/m1/s1
• InChIKey: YMZSXDDPUKCJEY-ZFBHLWSGSA-N
• XLogP: 4.42
• TPSA: 126.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.60
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1-amino-1-cyclopropylethyl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide?

The IUPAC name of N-[2-[4-(1-amino-1-cyclopropylethyl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide (CID 122521263) is N-[2-[4-(1-amino-1-cyclopropylethyl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide.

What is the SMILES notation for N-[2-[4-(1-amino-1-cyclopropylethyl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide?

The canonical SMILES for N-[2-[4-(1-amino-1-cyclopropylethyl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide is COc1cc(C(=O)NCC(O)(c2cc(C(C)(N)C3CC3)cc(-c3ccc(F)cc3)n2)C(F)(F)F)ccc1OC[C@@H](C)O.

What is the InChIKey of N-[2-[4-(1-amino-1-cyclopropylethyl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide?

The InChIKey is YMZSXDDPUKCJEY-ZFBHLWSGSA-N. The full InChI is InChI=1S/C30H33F4N3O5/c1-17(38)15-42-24-11-6-19(12-25(24)41-3)27(39)36-16-29(40,30(32,33)34)26-14-21(28(2,35)20-7-8-20)13-23(37-26)18-4-9-22(31)10-5-18/h4-6,9-14,17,20,38,40H,7-8,15-16,35H2,1-3H3,(H,36,39)/t17-,28?,29?/m1/s1.

What are the key properties of N-[2-[4-(1-amino-1-cyclopropylethyl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide?

N-[2-[4-(1-amino-1-cyclopropylethyl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide has a molecular weight of 591.60 g/mol, XLogP of 4.42, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(1-amino-1-cyclopropylethyl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide is sourced from PubChem (CID 122521263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).