1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(fluoromethyl)pyrazolo[5,4-c]pyridine-3-carboxamide

C21H19BrFN7O3 — CID 72705807

IUPAC1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(fluoromethyl)pyrazolo[5,4-c]pyridine-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2cnc(CF)cc12
InChIInChI=1S/C21H19BrFN7O3/c22-16-2-1-3-17(26-16)27-21(33)14-5-10-4-13(10)30(14)18(31)9-29-15-8-25-11(7-23)6-12(15)19(28-29)20(24)32/h1-3,6,8,10,13-14H,4-5,7,9H2,(H2,24,32)(H,26,27,33)/t10-,13-,14+/m1/s1
InChIKeyGAMKVYXRQFRMFC-HONMWMINSA-N
MW516.33 g/mol
LogP1.79
Rot. Bonds6

About 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(fluoromethyl)pyrazolo[5,4-c]pyridine-3-carboxamide

1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(fluoromethyl)pyrazolo[5,4-c]pyridine-3-carboxamide (PubChem CID 72705807) has the molecular formula C21H19BrFN7O3 and a molecular weight of 516.33 g/mol. Its IUPAC name is 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(fluoromethyl)pyrazolo[5,4-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(fluoromethyl)pyrazolo[5,4-c]pyridine-3-carboxamide
PubChem CID72705807
Molecular FormulaC21H19BrFN7O3
Molecular Weight516.33 g/mol
Exact Mass515.07
IUPAC Name1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(fluoromethyl)pyrazolo[5,4-c]pyridine-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2cnc(CF)cc12
InChIInChI=1S/C21H19BrFN7O3/c22-16-2-1-3-17(26-16)27-21(33)14-5-10-4-13(10)30(14)18(31)9-29-15-8-25-11(7-23)6-12(15)19(28-29)20(24)32/h1-3,6,8,10,13-14H,4-5,7,9H2,(H2,24,32)(H,26,27,33)/t10-,13-,14+/m1/s1
InChIKeyGAMKVYXRQFRMFC-HONMWMINSA-N
XLogP1.79
TPSA136.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.33
LogP ≤ 51.79
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 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(fluoromethyl)pyrazolo[5,4-c]pyridine-3-carboxamide?
The IUPAC name of 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(fluoromethyl)pyrazolo[5,4-c]pyridine-3-carboxamide (CID 72705807) is 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(fluoromethyl)pyrazolo[5,4-c]pyridine-3-carboxamide.
What is the SMILES notation for 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(fluoromethyl)pyrazolo[5,4-c]pyridine-3-carboxamide?
The canonical SMILES for 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(fluoromethyl)pyrazolo[5,4-c]pyridine-3-carboxamide is NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2cnc(CF)cc12.
What is the InChIKey of 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(fluoromethyl)pyrazolo[5,4-c]pyridine-3-carboxamide?
The InChIKey is GAMKVYXRQFRMFC-HONMWMINSA-N. The full InChI is InChI=1S/C21H19BrFN7O3/c22-16-2-1-3-17(26-16)27-21(33)14-5-10-4-13(10)30(14)18(31)9-29-15-8-25-11(7-23)6-12(15)19(28-29)20(24)32/h1-3,6,8,10,13-14H,4-5,7,9H2,(H2,24,32)(H,26,27,33)/t10-,13-,14+/m1/s1.
What are the key properties of 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(fluoromethyl)pyrazolo[5,4-c]pyridine-3-carboxamide?
1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(fluoromethyl)pyrazolo[5,4-c]pyridine-3-carboxamide has a molecular weight of 516.33 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(fluoromethyl)pyrazolo[5,4-c]pyridine-3-carboxamide is sourced from PubChem (CID 72705807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).