(1R,3S,5R)-2-[2-[4-amino-8-fluoro-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C24H18BrF4N7O2 — CID 166518311

IUPAC(1R,3S,5R)-2-[2-[4-amino-8-fluoro-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESNc1ncnc2c1c1cc(C(F)(F)F)cc(F)c1n2CC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C24H18BrF4N7O2/c25-16-2-1-3-17(33-16)34-23(38)15-5-10-4-14(10)36(15)18(37)8-35-20-12(19-21(30)31-9-32-22(19)35)6-11(7-13(20)26)24(27,28)29/h1-3,6-7,9-10,14-15H,4-5,8H2,(H2,30,31,32)(H,33,34,38)/t10-,14-,15+/m1/s1
InChIKeyAVJLCMRRRREPST-KMUNFCNLSA-N
MW592.35 g/mol
LogP4.11
Rot. Bonds4

About (1R,3S,5R)-2-[2-[4-amino-8-fluoro-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-8-fluoro-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 166518311) has the molecular formula C24H18BrF4N7O2 and a molecular weight of 592.35 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[4-amino-8-fluoro-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-8-fluoro-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID166518311
Molecular FormulaC24H18BrF4N7O2
Molecular Weight592.35 g/mol
Exact Mass591.06
IUPAC Name(1R,3S,5R)-2-[2-[4-amino-8-fluoro-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESNc1ncnc2c1c1cc(C(F)(F)F)cc(F)c1n2CC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C24H18BrF4N7O2/c25-16-2-1-3-17(33-16)34-23(38)15-5-10-4-14(10)36(15)18(37)8-35-20-12(19-21(30)31-9-32-22(19)35)6-11(7-13(20)26)24(27,28)29/h1-3,6-7,9-10,14-15H,4-5,8H2,(H2,30,31,32)(H,33,34,38)/t10-,14-,15+/m1/s1
InChIKeyAVJLCMRRRREPST-KMUNFCNLSA-N
XLogP4.11
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.35
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1R,3S,5R)-2-[2-[4-amino-8-fluoro-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-8-fluoro-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-8-fluoro-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 166518311) is (1R,3S,5R)-2-[2-[4-amino-8-fluoro-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-8-fluoro-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-8-fluoro-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is Nc1ncnc2c1c1cc(C(F)(F)F)cc(F)c1n2CC(=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-8-fluoro-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 AVJLCMRRRREPST-KMUNFCNLSA-N. The full InChI is InChI=1S/C24H18BrF4N7O2/c25-16-2-1-3-17(33-16)34-23(38)15-5-10-4-14(10)36(15)18(37)8-35-20-12(19-21(30)31-9-32-22(19)35)6-11(7-13(20)26)24(27,28)29/h1-3,6-7,9-10,14-15H,4-5,8H2,(H2,30,31,32)(H,33,34,38)/t10-,14-,15+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-[4-amino-8-fluoro-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-8-fluoro-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 592.35 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[4-amino-8-fluoro-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 166518311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).