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

C24H19BrF3N7O3 — CID 166517889

IUPAC(1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethoxy)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESNc1ncnc2c1c1cc(OC(F)(F)F)ccc1n2CC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C24H19BrF3N7O3/c25-17-2-1-3-18(32-17)33-23(37)16-7-11-6-15(11)35(16)19(36)9-34-14-5-4-12(38-24(26,27)28)8-13(14)20-21(29)30-10-31-22(20)34/h1-5,8,10-11,15-16H,6-7,9H2,(H2,29,30,31)(H,32,33,37)/t11-,15-,16+/m1/s1
InChIKeyXVTXQTBFQIIXAY-LYRGGWFBSA-N
MW590.36 g/mol
LogP3.85
Rot. Bonds5

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

(1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethoxy)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 166517889) has the molecular formula C24H19BrF3N7O3 and a molecular weight of 590.36 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethoxy)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethoxy)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID166517889
Molecular FormulaC24H19BrF3N7O3
Molecular Weight590.36 g/mol
Exact Mass589.07
IUPAC Name(1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethoxy)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESNc1ncnc2c1c1cc(OC(F)(F)F)ccc1n2CC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C24H19BrF3N7O3/c25-17-2-1-3-18(32-17)33-23(37)16-7-11-6-15(11)35(16)19(36)9-34-14-5-4-12(38-24(26,27)28)8-13(14)20-21(29)30-10-31-22(20)34/h1-5,8,10-11,15-16H,6-7,9H2,(H2,29,30,31)(H,32,33,37)/t11-,15-,16+/m1/s1
InChIKeyXVTXQTBFQIIXAY-LYRGGWFBSA-N
XLogP3.85
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.36
LogP ≤ 53.85
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-6-(trifluoromethoxy)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-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-6-(trifluoromethoxy)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethoxy)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 166517889) is (1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethoxy)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethoxy)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethoxy)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is Nc1ncnc2c1c1cc(OC(F)(F)F)ccc1n2CC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)Nc1cccc(Br)n1.
What is the InChIKey of (1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethoxy)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is XVTXQTBFQIIXAY-LYRGGWFBSA-N. The full InChI is InChI=1S/C24H19BrF3N7O3/c25-17-2-1-3-18(32-17)33-23(37)16-7-11-6-15(11)35(16)19(36)9-34-14-5-4-12(38-24(26,27)28)8-13(14)20-21(29)30-10-31-22(20)34/h1-5,8,10-11,15-16H,6-7,9H2,(H2,29,30,31)(H,32,33,37)/t11-,15-,16+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethoxy)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethoxy)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 590.36 g/mol, XLogP of 3.85, 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-6-(trifluoromethoxy)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 166517889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).