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

C25H21BrF3N7O3 — CID 166518309

IUPAC(1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethoxy)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC[C@@]12C[C@@H](C(=O)Nc3cccc(Br)n3)N(C(=O)Cn3c4ccc(OC(F)(F)F)cc4c4c(N)ncnc43)[C@@H]1C2
InChIInChI=1S/C25H21BrF3N7O3/c1-24-8-15(23(38)34-18-4-2-3-17(26)33-18)36(16(24)9-24)19(37)10-35-14-6-5-12(39-25(27,28)29)7-13(14)20-21(30)31-11-32-22(20)35/h2-7,11,15-16H,8-10H2,1H3,(H2,30,31,32)(H,33,34,38)/t15-,16+,24-/m0/s1
InChIKeyZVBUVRKYGWBAHZ-DXMSMQRWSA-N
MW604.39 g/mol
LogP4.24
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)-5-methyl-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)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 166518309) has the molecular formula C25H21BrF3N7O3 and a molecular weight of 604.39 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)-5-methyl-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)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID166518309
Molecular FormulaC25H21BrF3N7O3
Molecular Weight604.39 g/mol
Exact Mass603.08
IUPAC Name(1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethoxy)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC[C@@]12C[C@@H](C(=O)Nc3cccc(Br)n3)N(C(=O)Cn3c4ccc(OC(F)(F)F)cc4c4c(N)ncnc43)[C@@H]1C2
InChIInChI=1S/C25H21BrF3N7O3/c1-24-8-15(23(38)34-18-4-2-3-17(26)33-18)36(16(24)9-24)19(37)10-35-14-6-5-12(39-25(27,28)29)7-13(14)20-21(30)31-11-32-22(20)35/h2-7,11,15-16H,8-10H2,1H3,(H2,30,31,32)(H,33,34,38)/t15-,16+,24-/m0/s1
InChIKeyZVBUVRKYGWBAHZ-DXMSMQRWSA-N
XLogP4.24
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.39
LogP ≤ 54.24
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)-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 (1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethoxy)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 (1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethoxy)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 166518309) is (1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethoxy)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 (1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethoxy)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 (1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethoxy)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is C[C@@]12C[C@@H](C(=O)Nc3cccc(Br)n3)N(C(=O)Cn3c4ccc(OC(F)(F)F)cc4c4c(N)ncnc43)[C@@H]1C2.
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)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is ZVBUVRKYGWBAHZ-DXMSMQRWSA-N. The full InChI is InChI=1S/C25H21BrF3N7O3/c1-24-8-15(23(38)34-18-4-2-3-17(26)33-18)36(16(24)9-24)19(37)10-35-14-6-5-12(39-25(27,28)29)7-13(14)20-21(30)31-11-32-22(20)35/h2-7,11,15-16H,8-10H2,1H3,(H2,30,31,32)(H,33,34,38)/t15-,16+,24-/m0/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)-5-methyl-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)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 604.39 g/mol, XLogP of 4.24, 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)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 166518309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).