(2S,4R)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide

C₂₅H₂₂BrF₄N₇O₂ — CID 166518140

About (2S,4R)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide

(2S,4R)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide (PubChem CID 166518140) has the molecular formula C₂₅H₂₂BrF₄N₇O₂ and a molecular weight of 608.39 g/mol. Its IUPAC name is (2S,4R)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide
• PubChem CID: 166518140
• Molecular Formula: C₂₅H₂₂BrF₄N₇O₂
• Molecular Weight: 608.39 g/mol
• Exact Mass: 607.10
• IUPAC Name: (2S,4R)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide
• SMILES: Cc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@](C)(F)CN1C(=O)Cn1c2ccc(C(F)(F)F)cc2c2c(N)ncnc21
• InChI: InChI=1S/C25H22BrF4N7O2/c1-12-3-6-17(26)34-21(12)35-23(39)16-8-24(2,27)10-37(16)18(38)9-36-15-5-4-13(25(28,29)30)7-14(15)19-20(31)32-11-33-22(19)36/h3-7,11,16H,8-10H2,1-2H3,(H2,31,32,33)(H,34,35,39)/t16-,24+/m0/s1
• InChIKey: QMOGELVEDHGWHC-UPCLLVRISA-N
• XLogP: 4.62
• TPSA: 119.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.39
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide (CID 166518140) is (2S,4R)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide is Cc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@](C)(F)CN1C(=O)Cn1c2ccc(C(F)(F)F)cc2c2c(N)ncnc21.

What is the InChIKey of (2S,4R)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide?

The InChIKey is QMOGELVEDHGWHC-UPCLLVRISA-N. The full InChI is InChI=1S/C25H22BrF4N7O2/c1-12-3-6-17(26)34-21(12)35-23(39)16-8-24(2,27)10-37(16)18(38)9-36-15-5-4-13(25(28,29)30)7-14(15)19-20(31)32-11-33-22(19)36/h3-7,11,16H,8-10H2,1-2H3,(H2,31,32,33)(H,34,35,39)/t16-,24+/m0/s1.

What are the key properties of (2S,4R)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide has a molecular weight of 608.39 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 166518140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166518140 — identifiers, structure, computed properties (public domain)

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