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

C26H23BrF3N7O3 — CID 166518021

IUPAC(1R,3S,5R)-2-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCOc1cc(Br)nc(NC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Cn2c3ncnc(N)c3c3cc(C(F)(F)F)cc(C)c32)c1
InChIInChI=1S/C26H23BrF3N7O3/c1-11-3-13(26(28,29)30)6-15-21-23(31)32-10-33-24(21)36(22(11)15)9-20(38)37-16-4-12(16)5-17(37)25(39)35-19-8-14(40-2)7-18(27)34-19/h3,6-8,10,12,16-17H,4-5,9H2,1-2H3,(H2,31,32,33)(H,34,35,39)/t12-,16-,17+/m1/s1
InChIKeyLWIJFJWEQVFHQV-JLZZUVOBSA-N
MW618.41 g/mol
LogP4.29
Rot. Bonds5

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

(1R,3S,5R)-2-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 166518021) has the molecular formula C26H23BrF3N7O3 and a molecular weight of 618.41 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID166518021
Molecular FormulaC26H23BrF3N7O3
Molecular Weight618.41 g/mol
Exact Mass617.10
IUPAC Name(1R,3S,5R)-2-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCOc1cc(Br)nc(NC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Cn2c3ncnc(N)c3c3cc(C(F)(F)F)cc(C)c32)c1
InChIInChI=1S/C26H23BrF3N7O3/c1-11-3-13(26(28,29)30)6-15-21-23(31)32-10-33-24(21)36(22(11)15)9-20(38)37-16-4-12(16)5-17(37)25(39)35-19-8-14(40-2)7-18(27)34-19/h3,6-8,10,12,16-17H,4-5,9H2,1-2H3,(H2,31,32,33)(H,34,35,39)/t12-,16-,17+/m1/s1
InChIKeyLWIJFJWEQVFHQV-JLZZUVOBSA-N
XLogP4.29
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.41
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 166518021) is (1R,3S,5R)-2-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is COc1cc(Br)nc(NC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Cn2c3ncnc(N)c3c3cc(C(F)(F)F)cc(C)c32)c1.
What is the InChIKey of (1R,3S,5R)-2-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is LWIJFJWEQVFHQV-JLZZUVOBSA-N. The full InChI is InChI=1S/C26H23BrF3N7O3/c1-11-3-13(26(28,29)30)6-15-21-23(31)32-10-33-24(21)36(22(11)15)9-20(38)37-16-4-12(16)5-17(37)25(39)35-19-8-14(40-2)7-18(27)34-19/h3,6-8,10,12,16-17H,4-5,9H2,1-2H3,(H2,31,32,33)(H,34,35,39)/t12-,16-,17+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 618.41 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 166518021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).