(2S,4R)-N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxamide

C28H28F7N5O3 — CID 146374918

About (2S,4R)-N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxamide (PubChem CID 146374918) has the molecular formula C28H28F7N5O3 and a molecular weight of 615.55 g/mol. Its IUPAC name is (2S,4R)-N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 146374918
• Molecular Formula: C28H28F7N5O3
• Molecular Weight: 615.55 g/mol
• Exact Mass: 615.21
• IUPAC Name: (2S,4R)-N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)OC(O)N1C[C@H](F)C[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)nc(-c2ccc(C(F)(F)F)nc2)c1
• InChI: InChI=1S/C28H28F7N5O3/c1-26(2,3)43-25(42)40-14-18(29)10-21(40)24(41)38-11-15-8-19(16-4-6-22(36-12-16)27(30,31)32)39-20(9-15)17-5-7-23(37-13-17)28(33,34)35/h4-9,12-13,18,21,25,42H,10-11,14H2,1-3H3,(H,38,41)/t18-,21+,25?/m1/s1
• InChIKey: UEBJPSGVYOSNEV-XQVBRHIYSA-N
• XLogP: 5.36
• TPSA: 100.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.55
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxamide (CID 146374918) is (2S,4R)-N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxamide is CC(C)(C)OC(O)N1C[C@H](F)C[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)nc(-c2ccc(C(F)(F)F)nc2)c1.

What is the InChIKey of (2S,4R)-N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxamide?

The InChIKey is UEBJPSGVYOSNEV-XQVBRHIYSA-N. The full InChI is InChI=1S/C28H28F7N5O3/c1-26(2,3)43-25(42)40-14-18(29)10-21(40)24(41)38-11-15-8-19(16-4-6-22(36-12-16)27(30,31)32)39-20(9-15)17-5-7-23(37-13-17)28(33,34)35/h4-9,12-13,18,21,25,42H,10-11,14H2,1-3H3,(H,38,41)/t18-,21+,25?/m1/s1.

What are the key properties of (2S,4R)-N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxamide has a molecular weight of 615.55 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146374918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).