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

C25H21BrF3N7O3 — CID 166518113

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)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCOc1cc2c(cc1C(F)(F)F)c1c(N)ncnc1n2CC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C25H21BrF3N7O3/c1-39-17-8-15-12(7-13(17)25(27,28)29)21-22(30)31-10-32-23(21)35(15)9-20(37)36-14-5-11(14)6-16(36)24(38)34-19-4-2-3-18(26)33-19/h2-4,7-8,10-11,14,16H,5-6,9H2,1H3,(H2,30,31,32)(H,33,34,38)/t11-,14-,16+/m1/s1
InChIKeyMXUZCIJZKOWUAN-XFJVYGCCSA-N
MW604.39 g/mol
LogP3.98
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)-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)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 166518113) 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-7-methoxy-6-(trifluoromethyl)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-7-methoxy-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID166518113
Molecular FormulaC25H21BrF3N7O3
Molecular Weight604.39 g/mol
Exact Mass603.08
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)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCOc1cc2c(cc1C(F)(F)F)c1c(N)ncnc1n2CC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C25H21BrF3N7O3/c1-39-17-8-15-12(7-13(17)25(27,28)29)21-22(30)31-10-32-23(21)35(15)9-20(37)36-14-5-11(14)6-16(36)24(38)34-19-4-2-3-18(26)33-19/h2-4,7-8,10-11,14,16H,5-6,9H2,1H3,(H2,30,31,32)(H,33,34,38)/t11-,14-,16+/m1/s1
InChIKeyMXUZCIJZKOWUAN-XFJVYGCCSA-N
XLogP3.98
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 ≤ 53.98
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)-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)-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)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 166518113) 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)-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)-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)-2-azabicyclo[3.1.0]hexane-3-carboxamide is COc1cc2c(cc1C(F)(F)F)c1c(N)ncnc1n2CC(=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-7-methoxy-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is MXUZCIJZKOWUAN-XFJVYGCCSA-N. The full InChI is InChI=1S/C25H21BrF3N7O3/c1-39-17-8-15-12(7-13(17)25(27,28)29)21-22(30)31-10-32-23(21)35(15)9-20(37)36-14-5-11(14)6-16(36)24(38)34-19-4-2-3-18(26)33-19/h2-4,7-8,10-11,14,16H,5-6,9H2,1H3,(H2,30,31,32)(H,33,34,38)/t11-,14-,16+/m1/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)-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)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 604.39 g/mol, XLogP of 3.98, 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)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 166518113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).