methyl N-[[(3S,5S)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-5-[(6-bromo-2-pyridinyl)carbamoyl]pyrrolidin-3-yl]methyl]carbamate

C26H24BrF3N8O4 — CID 166558845

About methyl N-[[(3S,5S)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-5-[(6-bromo-2-pyridinyl)carbamoyl]pyrrolidin-3-yl]methyl]carbamate

methyl N-[[(3S,5S)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-5-[(6-bromo-2-pyridinyl)carbamoyl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 166558845) has the molecular formula C26H24BrF3N8O4 and a molecular weight of 649.43 g/mol. Its IUPAC name is methyl N-[[(3S,5S)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-5-[(6-bromo-2-pyridinyl)carbamoyl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[[(3S,5S)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-5-[(6-bromo-2-pyridinyl)carbamoyl]pyrrolidin-3-yl]methyl]carbamate
• PubChem CID: 166558845
• Molecular Formula: C26H24BrF3N8O4
• Molecular Weight: 649.43 g/mol
• Exact Mass: 648.11
• IUPAC Name: methyl N-[[(3S,5S)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-5-[(6-bromo-2-pyridinyl)carbamoyl]pyrrolidin-3-yl]methyl]carbamate
• SMILES: COC(=O)NC[C@@H]1C[C@@H](C(=O)Nc2cccc(Br)n2)N(C(=O)Cn2c3ccc(C(F)(F)F)cc3c3c(N)ncnc32)C1
• InChI: InChI=1S/C26H24BrF3N8O4/c1-42-25(41)32-9-13-7-17(24(40)36-19-4-2-3-18(27)35-19)37(10-13)20(39)11-38-16-6-5-14(26(28,29)30)8-15(16)21-22(31)33-12-34-23(21)38/h2-6,8,12-13,17H,7,9-11H2,1H3,(H,32,41)(H2,31,33,34)(H,35,36,40)/t13-,17-/m0/s1
• InChIKey: FJVWADUUWDGLHA-GUYCJALGSA-N
• XLogP: 3.55
• TPSA: 157.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.43
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl N-[[(3S,5S)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-5-[(6-bromo-2-pyridinyl)carbamoyl]pyrrolidin-3-yl]methyl]carbamate (CID 166558845) is methyl N-[[(3S,5S)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-5-[(6-bromo-2-pyridinyl)carbamoyl]pyrrolidin-3-yl]methyl]carbamate.

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

The canonical SMILES for methyl N-[[(3S,5S)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-5-[(6-bromo-2-pyridinyl)carbamoyl]pyrrolidin-3-yl]methyl]carbamate is COC(=O)NC[C@@H]1C[C@@H](C(=O)Nc2cccc(Br)n2)N(C(=O)Cn2c3ccc(C(F)(F)F)cc3c3c(N)ncnc32)C1.

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

The InChIKey is FJVWADUUWDGLHA-GUYCJALGSA-N. The full InChI is InChI=1S/C26H24BrF3N8O4/c1-42-25(41)32-9-13-7-17(24(40)36-19-4-2-3-18(27)35-19)37(10-13)20(39)11-38-16-6-5-14(26(28,29)30)8-15(16)21-22(31)33-12-34-23(21)38/h2-6,8,12-13,17H,7,9-11H2,1H3,(H,32,41)(H2,31,33,34)(H,35,36,40)/t13-,17-/m0/s1.

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

methyl N-[[(3S,5S)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-5-[(6-bromo-2-pyridinyl)carbamoyl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 649.43 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[(3S,5S)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-5-[(6-bromo-2-pyridinyl)carbamoyl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 166558845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).