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

C23H18BrF2N7O2 — CID 166518080

IUPAC(1R,3S,5R)-2-[2-(4-amino-6,7-difluoropyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESNc1ncnc2c1c1cc(F)c(F)cc1n2CC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C23H18BrF2N7O2/c24-17-2-1-3-18(30-17)31-23(35)16-5-10-4-14(10)33(16)19(34)8-32-15-7-13(26)12(25)6-11(15)20-21(27)28-9-29-22(20)32/h1-3,6-7,9-10,14,16H,4-5,8H2,(H2,27,28,29)(H,30,31,35)/t10-,14-,16+/m1/s1
InChIKeyYBSBVIAEVVREBL-HQQWDMGQSA-N
MW542.34 g/mol
LogP3.23
Rot. Bonds4

About (1R,3S,5R)-2-[2-(4-amino-6,7-difluoropyrimido[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-6,7-difluoropyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 166518080) has the molecular formula C23H18BrF2N7O2 and a molecular weight of 542.34 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(4-amino-6,7-difluoropyrimido[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-6,7-difluoropyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID166518080
Molecular FormulaC23H18BrF2N7O2
Molecular Weight542.34 g/mol
Exact Mass541.07
IUPAC Name(1R,3S,5R)-2-[2-(4-amino-6,7-difluoropyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESNc1ncnc2c1c1cc(F)c(F)cc1n2CC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C23H18BrF2N7O2/c24-17-2-1-3-18(30-17)31-23(35)16-5-10-4-14(10)33(16)19(34)8-32-15-7-13(26)12(25)6-11(15)20-21(27)28-9-29-22(20)32/h1-3,6-7,9-10,14,16H,4-5,8H2,(H2,27,28,29)(H,30,31,35)/t10-,14-,16+/m1/s1
InChIKeyYBSBVIAEVVREBL-HQQWDMGQSA-N
XLogP3.23
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.34
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-(4-amino-6,7-difluoropyrimido[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-6,7-difluoropyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 166518080) is (1R,3S,5R)-2-[2-(4-amino-6,7-difluoropyrimido[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-6,7-difluoropyrimido[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-6,7-difluoropyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is Nc1ncnc2c1c1cc(F)c(F)cc1n2CC(=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-6,7-difluoropyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is YBSBVIAEVVREBL-HQQWDMGQSA-N. The full InChI is InChI=1S/C23H18BrF2N7O2/c24-17-2-1-3-18(30-17)31-23(35)16-5-10-4-14(10)33(16)19(34)8-32-15-7-13(26)12(25)6-11(15)20-21(27)28-9-29-22(20)32/h1-3,6-7,9-10,14,16H,4-5,8H2,(H2,27,28,29)(H,30,31,35)/t10-,14-,16+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-(4-amino-6,7-difluoropyrimido[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-6,7-difluoropyrimido[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 542.34 g/mol, XLogP of 3.23, 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-6,7-difluoropyrimido[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 166518080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).