(1R,3S,5R)-2-[2-[4-amino-7-methoxy-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C26H23BrF3N7O3 — CID 166518169

IUPAC(1R,3S,5R)-2-[2-[4-amino-7-methoxy-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCOc1cc2c(cc1C(F)(F)F)c1c(N)ncnc1n2CC(=O)N1[C@H](C(=O)Nc2cccc(Br)n2)C[C@@]2(C)C[C@@H]12
InChIInChI=1S/C26H23BrF3N7O3/c1-25-8-15(24(39)35-19-5-3-4-18(27)34-19)37(17(25)9-25)20(38)10-36-14-7-16(40-2)13(26(28,29)30)6-12(14)21-22(31)32-11-33-23(21)36/h3-7,11,15,17H,8-10H2,1-2H3,(H2,31,32,33)(H,34,35,39)/t15-,17+,25-/m0/s1
InChIKeyCROZCZLISHCKSG-XMJUDYLUSA-N
MW618.41 g/mol
LogP4.37
Rot. Bonds5

About (1R,3S,5R)-2-[2-[4-amino-7-methoxy-6-(trifluoromethyl)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-7-methoxy-6-(trifluoromethyl)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 166518169) 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-7-methoxy-6-(trifluoromethyl)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-7-methoxy-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID166518169
Molecular FormulaC26H23BrF3N7O3
Molecular Weight618.41 g/mol
Exact Mass617.10
IUPAC Name(1R,3S,5R)-2-[2-[4-amino-7-methoxy-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCOc1cc2c(cc1C(F)(F)F)c1c(N)ncnc1n2CC(=O)N1[C@H](C(=O)Nc2cccc(Br)n2)C[C@@]2(C)C[C@@H]12
InChIInChI=1S/C26H23BrF3N7O3/c1-25-8-15(24(39)35-19-5-3-4-18(27)34-19)37(17(25)9-25)20(38)10-36-14-7-16(40-2)13(26(28,29)30)6-12(14)21-22(31)32-11-33-23(21)36/h3-7,11,15,17H,8-10H2,1-2H3,(H2,31,32,33)(H,34,35,39)/t15-,17+,25-/m0/s1
InChIKeyCROZCZLISHCKSG-XMJUDYLUSA-N
XLogP4.37
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 ≤ 54.37
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-7-methoxy-6-(trifluoromethyl)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-7-methoxy-6-(trifluoromethyl)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-7-methoxy-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 166518169) is (1R,3S,5R)-2-[2-[4-amino-7-methoxy-6-(trifluoromethyl)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-7-methoxy-6-(trifluoromethyl)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-7-methoxy-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is COc1cc2c(cc1C(F)(F)F)c1c(N)ncnc1n2CC(=O)N1[C@H](C(=O)Nc2cccc(Br)n2)C[C@@]2(C)C[C@@H]12.
What is the InChIKey of (1R,3S,5R)-2-[2-[4-amino-7-methoxy-6-(trifluoromethyl)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 CROZCZLISHCKSG-XMJUDYLUSA-N. The full InChI is InChI=1S/C26H23BrF3N7O3/c1-25-8-15(24(39)35-19-5-3-4-18(27)34-19)37(17(25)9-25)20(38)10-36-14-7-16(40-2)13(26(28,29)30)6-12(14)21-22(31)32-11-33-23(21)36/h3-7,11,15,17H,8-10H2,1-2H3,(H2,31,32,33)(H,34,35,39)/t15-,17+,25-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[4-amino-7-methoxy-6-(trifluoromethyl)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-7-methoxy-6-(trifluoromethyl)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 618.41 g/mol, XLogP of 4.37, 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-7-methoxy-6-(trifluoromethyl)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 166518169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).