(1R,3S,5R)-2-[2-[3-acetyl-5-[(1,5-dimethylpyrazol-3-yl)methoxy]indazol-1-yl]acetyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C28H32Cl2N6O4 — CID 72710232

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-[(1,5-dimethylpyrazol-3-yl)methoxy]indazol-1-yl]acetyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N[C@H](C)[C@H]2CC2(Cl)Cl)c2ccc(OCc3cc(C)n(C)n3)cc12
InChIInChI=1S/C28H32Cl2N6O4/c1-14-7-18(32-34(14)4)13-40-19-5-6-22-20(10-19)26(16(3)37)33-35(22)12-25(38)36-23-8-17(23)9-24(36)27(39)31-15(2)21-11-28(21,29)30/h5-7,10,15,17,21,23-24H,8-9,11-13H2,1-4H3,(H,31,39)/t15-,17-,21-,23-,24+/m1/s1
InChIKeyDLSIBWLXIAUVQF-WUVNVDOWSA-N
MW587.51 g/mol
LogP3.55
Rot. Bonds9

About (1R,3S,5R)-2-[2-[3-acetyl-5-[(1,5-dimethylpyrazol-3-yl)methoxy]indazol-1-yl]acetyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-[(1,5-dimethylpyrazol-3-yl)methoxy]indazol-1-yl]acetyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 72710232) has the molecular formula C28H32Cl2N6O4 and a molecular weight of 587.51 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-[(1,5-dimethylpyrazol-3-yl)methoxy]indazol-1-yl]acetyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-5-[(1,5-dimethylpyrazol-3-yl)methoxy]indazol-1-yl]acetyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID72710232
Molecular FormulaC28H32Cl2N6O4
Molecular Weight587.51 g/mol
Exact Mass586.19
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-[(1,5-dimethylpyrazol-3-yl)methoxy]indazol-1-yl]acetyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N[C@H](C)[C@H]2CC2(Cl)Cl)c2ccc(OCc3cc(C)n(C)n3)cc12
InChIInChI=1S/C28H32Cl2N6O4/c1-14-7-18(32-34(14)4)13-40-19-5-6-22-20(10-19)26(16(3)37)33-35(22)12-25(38)36-23-8-17(23)9-24(36)27(39)31-15(2)21-11-28(21,29)30/h5-7,10,15,17,21,23-24H,8-9,11-13H2,1-4H3,(H,31,39)/t15-,17-,21-,23-,24+/m1/s1
InChIKeyDLSIBWLXIAUVQF-WUVNVDOWSA-N
XLogP3.55
TPSA111.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.51
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (1R,3S,5R)-2-[2-[3-acetyl-5-[(1,5-dimethylpyrazol-3-yl)methoxy]indazol-1-yl]acetyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-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-acetyl-5-[(1,5-dimethylpyrazol-3-yl)methoxy]indazol-1-yl]acetyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-[(1,5-dimethylpyrazol-3-yl)methoxy]indazol-1-yl]acetyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 72710232) is (1R,3S,5R)-2-[2-[3-acetyl-5-[(1,5-dimethylpyrazol-3-yl)methoxy]indazol-1-yl]acetyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-[(1,5-dimethylpyrazol-3-yl)methoxy]indazol-1-yl]acetyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-[(1,5-dimethylpyrazol-3-yl)methoxy]indazol-1-yl]acetyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-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)N[C@H](C)[C@H]2CC2(Cl)Cl)c2ccc(OCc3cc(C)n(C)n3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-[(1,5-dimethylpyrazol-3-yl)methoxy]indazol-1-yl]acetyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is DLSIBWLXIAUVQF-WUVNVDOWSA-N. The full InChI is InChI=1S/C28H32Cl2N6O4/c1-14-7-18(32-34(14)4)13-40-19-5-6-22-20(10-19)26(16(3)37)33-35(22)12-25(38)36-23-8-17(23)9-24(36)27(39)31-15(2)21-11-28(21,29)30/h5-7,10,15,17,21,23-24H,8-9,11-13H2,1-4H3,(H,31,39)/t15-,17-,21-,23-,24+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-[(1,5-dimethylpyrazol-3-yl)methoxy]indazol-1-yl]acetyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-[(1,5-dimethylpyrazol-3-yl)methoxy]indazol-1-yl]acetyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 587.51 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-5-[(1,5-dimethylpyrazol-3-yl)methoxy]indazol-1-yl]acetyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 72710232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).