(1R,3S,5R)-2-[2-[3-amino-10-methyl-12-(trifluoromethyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C24H20BrF3N8O2 — CID 166518254

IUPAC(1R,3S,5R)-2-[2-[3-amino-10-methyl-12-(trifluoromethyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1nc(C(F)(F)F)cc2c3c(N)ncnc3n(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)Nc3cccc(Br)n3)c12
InChIInChI=1S/C24H20BrF3N8O2/c1-10-20-12(7-15(32-10)24(26,27)28)19-21(29)30-9-31-22(19)35(20)8-18(37)36-13-5-11(13)6-14(36)23(38)34-17-4-2-3-16(25)33-17/h2-4,7,9,11,13-14H,5-6,8H2,1H3,(H2,29,30,31)(H,33,34,38)/t11-,13-,14+/m1/s1
InChIKeyTYPCLPYSDUICCX-BNOWGMLFSA-N
MW589.38 g/mol
LogP3.67
Rot. Bonds4

About (1R,3S,5R)-2-[2-[3-amino-10-methyl-12-(trifluoromethyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-amino-10-methyl-12-(trifluoromethyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 166518254) has the molecular formula C24H20BrF3N8O2 and a molecular weight of 589.38 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-amino-10-methyl-12-(trifluoromethyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-amino-10-methyl-12-(trifluoromethyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID166518254
Molecular FormulaC24H20BrF3N8O2
Molecular Weight589.38 g/mol
Exact Mass588.08
IUPAC Name(1R,3S,5R)-2-[2-[3-amino-10-methyl-12-(trifluoromethyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1nc(C(F)(F)F)cc2c3c(N)ncnc3n(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)Nc3cccc(Br)n3)c12
InChIInChI=1S/C24H20BrF3N8O2/c1-10-20-12(7-15(32-10)24(26,27)28)19-21(29)30-9-31-22(19)35(20)8-18(37)36-13-5-11(13)6-14(36)23(38)34-17-4-2-3-16(25)33-17/h2-4,7,9,11,13-14H,5-6,8H2,1H3,(H2,29,30,31)(H,33,34,38)/t11-,13-,14+/m1/s1
InChIKeyTYPCLPYSDUICCX-BNOWGMLFSA-N
XLogP3.67
TPSA131.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.38
LogP ≤ 53.67
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-[3-amino-10-methyl-12-(trifluoromethyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-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-[3-amino-10-methyl-12-(trifluoromethyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-amino-10-methyl-12-(trifluoromethyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 166518254) is (1R,3S,5R)-2-[2-[3-amino-10-methyl-12-(trifluoromethyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-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-[3-amino-10-methyl-12-(trifluoromethyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-amino-10-methyl-12-(trifluoromethyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is Cc1nc(C(F)(F)F)cc2c3c(N)ncnc3n(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)Nc3cccc(Br)n3)c12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-amino-10-methyl-12-(trifluoromethyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is TYPCLPYSDUICCX-BNOWGMLFSA-N. The full InChI is InChI=1S/C24H20BrF3N8O2/c1-10-20-12(7-15(32-10)24(26,27)28)19-21(29)30-9-31-22(19)35(20)8-18(37)36-13-5-11(13)6-14(36)23(38)34-17-4-2-3-16(25)33-17/h2-4,7,9,11,13-14H,5-6,8H2,1H3,(H2,29,30,31)(H,33,34,38)/t11-,13-,14+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-amino-10-methyl-12-(trifluoromethyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-amino-10-methyl-12-(trifluoromethyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 589.38 g/mol, XLogP of 3.67, 4 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-[3-amino-10-methyl-12-(trifluoromethyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 166518254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).