(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(cyclopropylamino)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C28H26BrN9O3 — CID 126643390

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(cyclopropylamino)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccc(-c3cnc(NC4CC4)nc3)cc12
InChIInChI=1S/C28H26BrN9O3/c1-14(39)26-19-6-15(17-9-31-28(32-10-17)33-18-3-4-18)2-5-20(19)37(36-26)13-25(40)38-21-7-16(21)8-22(38)27(41)35-24-12-30-11-23(29)34-24/h2,5-6,9-12,16,18,21-22H,3-4,7-8,13H2,1H3,(H,31,32,33)(H,34,35,41)/t16-,21-,22+/m1/s1
InChIKeyZMMDKIDNUHJXCI-HVETUWLQSA-N
MW616.48 g/mol
LogP3.45
Rot. Bonds8

About (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(cyclopropylamino)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(cyclopropylamino)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 126643390) has the molecular formula C28H26BrN9O3 and a molecular weight of 616.48 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(cyclopropylamino)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(cyclopropylamino)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID126643390
Molecular FormulaC28H26BrN9O3
Molecular Weight616.48 g/mol
Exact Mass615.13
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(cyclopropylamino)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccc(-c3cnc(NC4CC4)nc3)cc12
InChIInChI=1S/C28H26BrN9O3/c1-14(39)26-19-6-15(17-9-31-28(32-10-17)33-18-3-4-18)2-5-20(19)37(36-26)13-25(40)38-21-7-16(21)8-22(38)27(41)35-24-12-30-11-23(29)34-24/h2,5-6,9-12,16,18,21-22H,3-4,7-8,13H2,1H3,(H,31,32,33)(H,34,35,41)/t16-,21-,22+/m1/s1
InChIKeyZMMDKIDNUHJXCI-HVETUWLQSA-N
XLogP3.45
TPSA147.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.48
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(cyclopropylamino)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(cyclopropylamino)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(cyclopropylamino)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 126643390) is (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(cyclopropylamino)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(cyclopropylamino)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(cyclopropylamino)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccc(-c3cnc(NC4CC4)nc3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(cyclopropylamino)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is ZMMDKIDNUHJXCI-HVETUWLQSA-N. The full InChI is InChI=1S/C28H26BrN9O3/c1-14(39)26-19-6-15(17-9-31-28(32-10-17)33-18-3-4-18)2-5-20(19)37(36-26)13-25(40)38-21-7-16(21)8-22(38)27(41)35-24-12-30-11-23(29)34-24/h2,5-6,9-12,16,18,21-22H,3-4,7-8,13H2,1H3,(H,31,32,33)(H,34,35,41)/t16-,21-,22+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(cyclopropylamino)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(cyclopropylamino)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 616.48 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(cyclopropylamino)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 126643390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).