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

C25H22BrF3N8O4 — CID 166558862

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

methyl N-[(3R,5S)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-5-[(6-bromo-2-pyridinyl)carbamoyl]pyrrolidin-3-yl]carbamate (PubChem CID 166558862) has the molecular formula C25H22BrF3N8O4 and a molecular weight of 635.40 g/mol. Its IUPAC name is methyl N-[(3R,5S)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-5-[(6-bromo-2-pyridinyl)carbamoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(3R,5S)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-5-[(6-bromo-2-pyridinyl)carbamoyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 166558862
• Molecular Formula: C25H22BrF3N8O4
• Molecular Weight: 635.40 g/mol
• Exact Mass: 634.09
• IUPAC Name: methyl N-[(3R,5S)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-5-[(6-bromo-2-pyridinyl)carbamoyl]pyrrolidin-3-yl]carbamate
• SMILES: COC(=O)N[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/C25H22BrF3N8O4/c1-41-24(40)33-13-8-16(23(39)35-18-4-2-3-17(26)34-18)36(9-13)19(38)10-37-15-6-5-12(25(27,28)29)7-14(15)20-21(30)31-11-32-22(20)37/h2-7,11,13,16H,8-10H2,1H3,(H,33,40)(H2,30,31,32)(H,34,35,39)/t13-,16+/m1/s1
• InChIKey: QJLYWMUXWNMBRB-CJNGLKHVSA-N
• XLogP: 3.31
• TPSA: 157.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.40
LogP ≤ 5	3.31
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-[(3R,5S)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-5-[(6-bromo-2-pyridinyl)carbamoyl]pyrrolidin-3-yl]carbamate?

The IUPAC name of methyl N-[(3R,5S)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-5-[(6-bromo-2-pyridinyl)carbamoyl]pyrrolidin-3-yl]carbamate (CID 166558862) is methyl N-[(3R,5S)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-5-[(6-bromo-2-pyridinyl)carbamoyl]pyrrolidin-3-yl]carbamate.

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

The canonical SMILES for methyl N-[(3R,5S)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-5-[(6-bromo-2-pyridinyl)carbamoyl]pyrrolidin-3-yl]carbamate is COC(=O)N[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-[(3R,5S)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-5-[(6-bromo-2-pyridinyl)carbamoyl]pyrrolidin-3-yl]carbamate?

The InChIKey is QJLYWMUXWNMBRB-CJNGLKHVSA-N. The full InChI is InChI=1S/C25H22BrF3N8O4/c1-41-24(40)33-13-8-16(23(39)35-18-4-2-3-17(26)34-18)36(9-13)19(38)10-37-15-6-5-12(25(27,28)29)7-14(15)20-21(30)31-11-32-22(20)37/h2-7,11,13,16H,8-10H2,1H3,(H,33,40)(H2,30,31,32)(H,34,35,39)/t13-,16+/m1/s1.

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

methyl N-[(3R,5S)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-5-[(6-bromo-2-pyridinyl)carbamoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 635.40 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(3R,5S)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-5-[(6-bromo-2-pyridinyl)carbamoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 166558862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).