(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(4-bromo-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C26H26BrN5O3 — CID 159047553

IUPAC(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(4-bromo-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3ncc4c(c3Br)CCC4)C[C@@]3(C)C[C@@H]23)c2ccccc12
InChIInChI=1S/C26H26BrN5O3/c1-14(33)23-17-7-3-4-9-18(17)31(30-23)13-21(34)32-19(10-26(2)11-20(26)32)25(35)29-24-22(27)16-8-5-6-15(16)12-28-24/h3-4,7,9,12,19-20H,5-6,8,10-11,13H2,1-2H3,(H,28,29,35)/t19-,20+,26-/m0/s1
InChIKeyJWVOMYLRYVGGSJ-UNVFRBQDSA-N
MW536.43 g/mol
LogP3.90
Rot. Bonds5

About (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(4-bromo-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(4-bromo-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 159047553) has the molecular formula C26H26BrN5O3 and a molecular weight of 536.43 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(4-bromo-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(4-bromo-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID159047553
Molecular FormulaC26H26BrN5O3
Molecular Weight536.43 g/mol
Exact Mass535.12
IUPAC Name(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(4-bromo-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3ncc4c(c3Br)CCC4)C[C@@]3(C)C[C@@H]23)c2ccccc12
InChIInChI=1S/C26H26BrN5O3/c1-14(33)23-17-7-3-4-9-18(17)31(30-23)13-21(34)32-19(10-26(2)11-20(26)32)25(35)29-24-22(27)16-8-5-6-15(16)12-28-24/h3-4,7,9,12,19-20H,5-6,8,10-11,13H2,1-2H3,(H,28,29,35)/t19-,20+,26-/m0/s1
InChIKeyJWVOMYLRYVGGSJ-UNVFRBQDSA-N
XLogP3.90
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.43
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(4-bromo-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-5-methyl-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-(3-acetylindazol-1-yl)acetyl]-N-(4-bromo-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(4-bromo-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 159047553) is (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(4-bromo-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(4-bromo-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(4-bromo-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3ncc4c(c3Br)CCC4)C[C@@]3(C)C[C@@H]23)c2ccccc12.
What is the InChIKey of (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(4-bromo-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is JWVOMYLRYVGGSJ-UNVFRBQDSA-N. The full InChI is InChI=1S/C26H26BrN5O3/c1-14(33)23-17-7-3-4-9-18(17)31(30-23)13-21(34)32-19(10-26(2)11-20(26)32)25(35)29-24-22(27)16-8-5-6-15(16)12-28-24/h3-4,7,9,12,19-20H,5-6,8,10-11,13H2,1-2H3,(H,28,29,35)/t19-,20+,26-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(4-bromo-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(4-bromo-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 536.43 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(4-bromo-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 159047553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).