(3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-carbamoyl-5-(furan-2-yl)pyrazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C23H23BrN6O4 — CID 152964386

IUPAC(3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-carbamoyl-5-(furan-2-yl)pyrazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(C)CC2N1C(=O)Cn1nc(C(N)=O)cc1-c1ccco1
InChIInChI=1S/C23H23BrN6O4/c1-12-5-6-18(24)26-21(12)27-22(33)15-9-23(2)10-17(23)30(15)19(31)11-29-14(16-4-3-7-34-16)8-13(28-29)20(25)32/h3-8,15,17H,9-11H2,1-2H3,(H2,25,32)(H,26,27,33)/t15-,17?,23-/m0/s1
InChIKeyURFLAWAVLAZXIU-UQJQWXOYSA-N
MW527.38 g/mol
LogP2.73
Rot. Bonds6

About (3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-carbamoyl-5-(furan-2-yl)pyrazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-carbamoyl-5-(furan-2-yl)pyrazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 152964386) has the molecular formula C23H23BrN6O4 and a molecular weight of 527.38 g/mol. Its IUPAC name is (3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-carbamoyl-5-(furan-2-yl)pyrazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-carbamoyl-5-(furan-2-yl)pyrazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID152964386
Molecular FormulaC23H23BrN6O4
Molecular Weight527.38 g/mol
Exact Mass526.10
IUPAC Name(3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-carbamoyl-5-(furan-2-yl)pyrazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(C)CC2N1C(=O)Cn1nc(C(N)=O)cc1-c1ccco1
InChIInChI=1S/C23H23BrN6O4/c1-12-5-6-18(24)26-21(12)27-22(33)15-9-23(2)10-17(23)30(15)19(31)11-29-14(16-4-3-7-34-16)8-13(28-29)20(25)32/h3-8,15,17H,9-11H2,1-2H3,(H2,25,32)(H,26,27,33)/t15-,17?,23-/m0/s1
InChIKeyURFLAWAVLAZXIU-UQJQWXOYSA-N
XLogP2.73
TPSA136.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.38
LogP ≤ 52.73
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 (3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-carbamoyl-5-(furan-2-yl)pyrazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-carbamoyl-5-(furan-2-yl)pyrazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 152964386) is (3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-carbamoyl-5-(furan-2-yl)pyrazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-carbamoyl-5-(furan-2-yl)pyrazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-carbamoyl-5-(furan-2-yl)pyrazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is Cc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(C)CC2N1C(=O)Cn1nc(C(N)=O)cc1-c1ccco1.
What is the InChIKey of (3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-carbamoyl-5-(furan-2-yl)pyrazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is URFLAWAVLAZXIU-UQJQWXOYSA-N. The full InChI is InChI=1S/C23H23BrN6O4/c1-12-5-6-18(24)26-21(12)27-22(33)15-9-23(2)10-17(23)30(15)19(31)11-29-14(16-4-3-7-34-16)8-13(28-29)20(25)32/h3-8,15,17H,9-11H2,1-2H3,(H2,25,32)(H,26,27,33)/t15-,17?,23-/m0/s1.
What are the key properties of (3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-carbamoyl-5-(furan-2-yl)pyrazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-carbamoyl-5-(furan-2-yl)pyrazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 527.38 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-carbamoyl-5-(furan-2-yl)pyrazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 152964386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).