1-[2-[(1R,3S,5R)-3-[(4-bromo-1,3-thiazol-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide

C19H17BrN6O3S — CID 89184118

IUPAC1-[2-[(1R,3S,5R)-3-[(4-bromo-1,3-thiazol-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2nc(Br)cs2)c2ccccc12
InChIInChI=1S/C19H17BrN6O3S/c20-14-8-30-19(22-14)23-18(29)13-6-9-5-12(9)26(13)15(27)7-25-11-4-2-1-3-10(11)16(24-25)17(21)28/h1-4,8-9,12-13H,5-7H2,(H2,21,28)(H,22,23,29)/t9-,12-,13+/m1/s1
InChIKeyFKHJNAMVVUYZHY-WQAKAFBOSA-N
MW489.36 g/mol
LogP1.98
Rot. Bonds5

About 1-[2-[(1R,3S,5R)-3-[(4-bromo-1,3-thiazol-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(1R,3S,5R)-3-[(4-bromo-1,3-thiazol-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 89184118) has the molecular formula C19H17BrN6O3S and a molecular weight of 489.36 g/mol. Its IUPAC name is 1-[2-[(1R,3S,5R)-3-[(4-bromo-1,3-thiazol-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R,3S,5R)-3-[(4-bromo-1,3-thiazol-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID89184118
Molecular FormulaC19H17BrN6O3S
Molecular Weight489.36 g/mol
Exact Mass488.03
IUPAC Name1-[2-[(1R,3S,5R)-3-[(4-bromo-1,3-thiazol-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2nc(Br)cs2)c2ccccc12
InChIInChI=1S/C19H17BrN6O3S/c20-14-8-30-19(22-14)23-18(29)13-6-9-5-12(9)26(13)15(27)7-25-11-4-2-1-3-10(11)16(24-25)17(21)28/h1-4,8-9,12-13H,5-7H2,(H2,21,28)(H,22,23,29)/t9-,12-,13+/m1/s1
InChIKeyFKHJNAMVVUYZHY-WQAKAFBOSA-N
XLogP1.98
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.36
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-[(1R,3S,5R)-3-[(4-bromo-1,3-thiazol-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3S,5R)-3-[(4-bromo-1,3-thiazol-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(1R,3S,5R)-3-[(4-bromo-1,3-thiazol-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide (CID 89184118) is 1-[2-[(1R,3S,5R)-3-[(4-bromo-1,3-thiazol-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(1R,3S,5R)-3-[(4-bromo-1,3-thiazol-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(1R,3S,5R)-3-[(4-bromo-1,3-thiazol-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2nc(Br)cs2)c2ccccc12.
What is the InChIKey of 1-[2-[(1R,3S,5R)-3-[(4-bromo-1,3-thiazol-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is FKHJNAMVVUYZHY-WQAKAFBOSA-N. The full InChI is InChI=1S/C19H17BrN6O3S/c20-14-8-30-19(22-14)23-18(29)13-6-9-5-12(9)26(13)15(27)7-25-11-4-2-1-3-10(11)16(24-25)17(21)28/h1-4,8-9,12-13H,5-7H2,(H2,21,28)(H,22,23,29)/t9-,12-,13+/m1/s1.
What are the key properties of 1-[2-[(1R,3S,5R)-3-[(4-bromo-1,3-thiazol-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(1R,3S,5R)-3-[(4-bromo-1,3-thiazol-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 489.36 g/mol, XLogP of 1.98, 5 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-[(4-bromo-1,3-thiazol-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 89184118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).