N-[(2S,3S)-1,3-dihydroxybutan-2-yl]-5-(1-methylpyrazol-3-yl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxamide

C21H21F3N4O4 — CID 170701311

About N-[(2S,3S)-1,3-dihydroxybutan-2-yl]-5-(1-methylpyrazol-3-yl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxamide

N-[(2S,3S)-1,3-dihydroxybutan-2-yl]-5-(1-methylpyrazol-3-yl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxamide (PubChem CID 170701311) has the molecular formula C21H21F3N4O4 and a molecular weight of 450.42 g/mol. Its IUPAC name is N-[(2S,3S)-1,3-dihydroxybutan-2-yl]-5-(1-methylpyrazol-3-yl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1,3-dihydroxybutan-2-yl]-5-(1-methylpyrazol-3-yl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
• PubChem CID: 170701311
• Molecular Formula: C21H21F3N4O4
• Molecular Weight: 450.42 g/mol
• Exact Mass: 450.15
• IUPAC Name: N-[(2S,3S)-1,3-dihydroxybutan-2-yl]-5-(1-methylpyrazol-3-yl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
• SMILES: C[C@H](O)[C@H](CO)NC(=O)c1cnc(Oc2ccc(C(F)(F)F)cc2)c(-c2ccn(C)n2)c1
• InChI: InChI=1S/C21H21F3N4O4/c1-12(30)18(11-29)26-19(31)13-9-16(17-7-8-28(2)27-17)20(25-10-13)32-15-5-3-14(4-6-15)21(22,23)24/h3-10,12,18,29-30H,11H2,1-2H3,(H,26,31)/t12-,18-/m0/s1
• InChIKey: XDNMNAZSQQJOGN-SGTLLEGYSA-N
• XLogP: 2.76
• TPSA: 109.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.42
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1,3-dihydroxybutan-2-yl]-5-(1-methylpyrazol-3-yl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxamide?

The IUPAC name of N-[(2S,3S)-1,3-dihydroxybutan-2-yl]-5-(1-methylpyrazol-3-yl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxamide (CID 170701311) is N-[(2S,3S)-1,3-dihydroxybutan-2-yl]-5-(1-methylpyrazol-3-yl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxamide.

What is the SMILES notation for N-[(2S,3S)-1,3-dihydroxybutan-2-yl]-5-(1-methylpyrazol-3-yl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxamide?

The canonical SMILES for N-[(2S,3S)-1,3-dihydroxybutan-2-yl]-5-(1-methylpyrazol-3-yl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxamide is C[C@H](O)[C@H](CO)NC(=O)c1cnc(Oc2ccc(C(F)(F)F)cc2)c(-c2ccn(C)n2)c1.

What is the InChIKey of N-[(2S,3S)-1,3-dihydroxybutan-2-yl]-5-(1-methylpyrazol-3-yl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxamide?

The InChIKey is XDNMNAZSQQJOGN-SGTLLEGYSA-N. The full InChI is InChI=1S/C21H21F3N4O4/c1-12(30)18(11-29)26-19(31)13-9-16(17-7-8-28(2)27-17)20(25-10-13)32-15-5-3-14(4-6-15)21(22,23)24/h3-10,12,18,29-30H,11H2,1-2H3,(H,26,31)/t12-,18-/m0/s1.

What are the key properties of N-[(2S,3S)-1,3-dihydroxybutan-2-yl]-5-(1-methylpyrazol-3-yl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxamide?

N-[(2S,3S)-1,3-dihydroxybutan-2-yl]-5-(1-methylpyrazol-3-yl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxamide has a molecular weight of 450.42 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1,3-dihydroxybutan-2-yl]-5-(1-methylpyrazol-3-yl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxamide is sourced from PubChem (CID 170701311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).