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

C27H19BrF3N7O2 — CID 166518223

IUPAC(2S)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2,3-dihydroindole-2-carboxamide
SMILESNc1ncnc2c1c1cc(C(F)(F)F)ccc1n2CC(=O)N1c2ccccc2C[C@H]1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C27H19BrF3N7O2/c28-20-6-3-7-21(35-20)36-26(40)19-10-14-4-1-2-5-17(14)38(19)22(39)12-37-18-9-8-15(27(29,30)31)11-16(18)23-24(32)33-13-34-25(23)37/h1-9,11,13,19H,10,12H2,(H2,32,33,34)(H,35,36,40)/t19-/m0/s1
InChIKeyMSMSQKWSXOURJA-IBGZPJMESA-N
MW610.39 g/mol
LogP4.94
Rot. Bonds4

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

(2S)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2,3-dihydroindole-2-carboxamide (PubChem CID 166518223) has the molecular formula C27H19BrF3N7O2 and a molecular weight of 610.39 g/mol. Its IUPAC name is (2S)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2,3-dihydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2,3-dihydroindole-2-carboxamide
PubChem CID166518223
Molecular FormulaC27H19BrF3N7O2
Molecular Weight610.39 g/mol
Exact Mass609.07
IUPAC Name(2S)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2,3-dihydroindole-2-carboxamide
SMILESNc1ncnc2c1c1cc(C(F)(F)F)ccc1n2CC(=O)N1c2ccccc2C[C@H]1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C27H19BrF3N7O2/c28-20-6-3-7-21(35-20)36-26(40)19-10-14-4-1-2-5-17(14)38(19)22(39)12-37-18-9-8-15(27(29,30)31)11-16(18)23-24(32)33-13-34-25(23)37/h1-9,11,13,19H,10,12H2,(H2,32,33,34)(H,35,36,40)/t19-/m0/s1
InChIKeyMSMSQKWSXOURJA-IBGZPJMESA-N
XLogP4.94
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.39
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2,3-dihydroindole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2,3-dihydroindole-2-carboxamide?
The IUPAC name of (2S)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2,3-dihydroindole-2-carboxamide (CID 166518223) is (2S)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2,3-dihydroindole-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2,3-dihydroindole-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2,3-dihydroindole-2-carboxamide is Nc1ncnc2c1c1cc(C(F)(F)F)ccc1n2CC(=O)N1c2ccccc2C[C@H]1C(=O)Nc1cccc(Br)n1.
What is the InChIKey of (2S)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2,3-dihydroindole-2-carboxamide?
The InChIKey is MSMSQKWSXOURJA-IBGZPJMESA-N. The full InChI is InChI=1S/C27H19BrF3N7O2/c28-20-6-3-7-21(35-20)36-26(40)19-10-14-4-1-2-5-17(14)38(19)22(39)12-37-18-9-8-15(27(29,30)31)11-16(18)23-24(32)33-13-34-25(23)37/h1-9,11,13,19H,10,12H2,(H2,32,33,34)(H,35,36,40)/t19-/m0/s1.
What are the key properties of (2S)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2,3-dihydroindole-2-carboxamide?
(2S)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2,3-dihydroindole-2-carboxamide has a molecular weight of 610.39 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2,3-dihydroindole-2-carboxamide is sourced from PubChem (CID 166518223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).