(1S,5R)-2-[2-[4-amino-8-methyl-6-[2-(trifluoromethyl)-3-pyridinyl]pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C31H26BrF3N8O2 — CID 175857487

IUPAC(1S,5R)-2-[2-[4-amino-8-methyl-6-[2-(trifluoromethyl)-3-pyridinyl]pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1cc(-c2cccnc2C(F)(F)F)cc2c3c(N)ncnc3n(CC(=O)N3C(C(=O)Nc4cccc(Br)n4)C[C@@]4(C)C[C@H]34)c12
InChIInChI=1S/C31H26BrF3N8O2/c1-15-9-16(17-5-4-8-37-26(17)31(33,34)35)10-18-24-27(36)38-14-39-28(24)42(25(15)18)13-23(44)43-19(11-30(2)12-20(30)43)29(45)41-22-7-3-6-21(32)40-22/h3-10,14,19-20H,11-13H2,1-2H3,(H2,36,38,39)(H,40,41,45)/t19?,20-,30-/m0/s1
InChIKeyKZYWMGNXRSJJPE-CJUQBGAOSA-N
MW679.50 g/mol
LogP5.73
Rot. Bonds5

About (1S,5R)-2-[2-[4-amino-8-methyl-6-[2-(trifluoromethyl)-3-pyridinyl]pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1S,5R)-2-[2-[4-amino-8-methyl-6-[2-(trifluoromethyl)-3-pyridinyl]pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 175857487) has the molecular formula C31H26BrF3N8O2 and a molecular weight of 679.50 g/mol. Its IUPAC name is (1S,5R)-2-[2-[4-amino-8-methyl-6-[2-(trifluoromethyl)-3-pyridinyl]pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1S,5R)-2-[2-[4-amino-8-methyl-6-[2-(trifluoromethyl)-3-pyridinyl]pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID175857487
Molecular FormulaC31H26BrF3N8O2
Molecular Weight679.50 g/mol
Exact Mass678.13
IUPAC Name(1S,5R)-2-[2-[4-amino-8-methyl-6-[2-(trifluoromethyl)-3-pyridinyl]pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1cc(-c2cccnc2C(F)(F)F)cc2c3c(N)ncnc3n(CC(=O)N3C(C(=O)Nc4cccc(Br)n4)C[C@@]4(C)C[C@H]34)c12
InChIInChI=1S/C31H26BrF3N8O2/c1-15-9-16(17-5-4-8-37-26(17)31(33,34)35)10-18-24-27(36)38-14-39-28(24)42(25(15)18)13-23(44)43-19(11-30(2)12-20(30)43)29(45)41-22-7-3-6-21(32)40-22/h3-10,14,19-20H,11-13H2,1-2H3,(H2,36,38,39)(H,40,41,45)/t19?,20-,30-/m0/s1
InChIKeyKZYWMGNXRSJJPE-CJUQBGAOSA-N
XLogP5.73
TPSA131.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.50
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,5R)-2-[2-[4-amino-8-methyl-6-[2-(trifluoromethyl)-3-pyridinyl]pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-2-[2-[4-amino-8-methyl-6-[2-(trifluoromethyl)-3-pyridinyl]pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1S,5R)-2-[2-[4-amino-8-methyl-6-[2-(trifluoromethyl)-3-pyridinyl]pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 175857487) is (1S,5R)-2-[2-[4-amino-8-methyl-6-[2-(trifluoromethyl)-3-pyridinyl]pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1S,5R)-2-[2-[4-amino-8-methyl-6-[2-(trifluoromethyl)-3-pyridinyl]pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1S,5R)-2-[2-[4-amino-8-methyl-6-[2-(trifluoromethyl)-3-pyridinyl]pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is Cc1cc(-c2cccnc2C(F)(F)F)cc2c3c(N)ncnc3n(CC(=O)N3C(C(=O)Nc4cccc(Br)n4)C[C@@]4(C)C[C@H]34)c12.
What is the InChIKey of (1S,5R)-2-[2-[4-amino-8-methyl-6-[2-(trifluoromethyl)-3-pyridinyl]pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is KZYWMGNXRSJJPE-CJUQBGAOSA-N. The full InChI is InChI=1S/C31H26BrF3N8O2/c1-15-9-16(17-5-4-8-37-26(17)31(33,34)35)10-18-24-27(36)38-14-39-28(24)42(25(15)18)13-23(44)43-19(11-30(2)12-20(30)43)29(45)41-22-7-3-6-21(32)40-22/h3-10,14,19-20H,11-13H2,1-2H3,(H2,36,38,39)(H,40,41,45)/t19?,20-,30-/m0/s1.
What are the key properties of (1S,5R)-2-[2-[4-amino-8-methyl-6-[2-(trifluoromethyl)-3-pyridinyl]pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1S,5R)-2-[2-[4-amino-8-methyl-6-[2-(trifluoromethyl)-3-pyridinyl]pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 679.50 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-[2-[4-amino-8-methyl-6-[2-(trifluoromethyl)-3-pyridinyl]pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 175857487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).