1-[2-[(1R,3S,5R)-3-[[(1S,3S)-2,2-dichloro-3-methylcyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide

C21H23Cl2N5O3 — CID 90020259

IUPAC1-[2-[(1R,3S,5R)-3-[[(1S,3S)-2,2-dichloro-3-methylcyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESC[C@H]1[C@@H](CNC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Cn2nc(C(N)=O)c3ccccc32)C1(Cl)Cl
InChIInChI=1S/C21H23Cl2N5O3/c1-10-13(21(10,22)23)8-25-20(31)16-7-11-6-15(11)28(16)17(29)9-27-14-5-3-2-4-12(14)18(26-27)19(24)30/h2-5,10-11,13,15-16H,6-9H2,1H3,(H2,24,30)(H,25,31)/t10-,11+,13+,15+,16-/m0/s1
InChIKeyBSUIJQUGXDDIET-NAGUFLCVSA-N
MW464.35 g/mol
LogP1.68
Rot. Bonds6

About 1-[2-[(1R,3S,5R)-3-[[(1S,3S)-2,2-dichloro-3-methylcyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(1R,3S,5R)-3-[[(1S,3S)-2,2-dichloro-3-methylcyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 90020259) has the molecular formula C21H23Cl2N5O3 and a molecular weight of 464.35 g/mol. Its IUPAC name is 1-[2-[(1R,3S,5R)-3-[[(1S,3S)-2,2-dichloro-3-methylcyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R,3S,5R)-3-[[(1S,3S)-2,2-dichloro-3-methylcyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID90020259
Molecular FormulaC21H23Cl2N5O3
Molecular Weight464.35 g/mol
Exact Mass463.12
IUPAC Name1-[2-[(1R,3S,5R)-3-[[(1S,3S)-2,2-dichloro-3-methylcyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESC[C@H]1[C@@H](CNC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Cn2nc(C(N)=O)c3ccccc32)C1(Cl)Cl
InChIInChI=1S/C21H23Cl2N5O3/c1-10-13(21(10,22)23)8-25-20(31)16-7-11-6-15(11)28(16)17(29)9-27-14-5-3-2-4-12(14)18(26-27)19(24)30/h2-5,10-11,13,15-16H,6-9H2,1H3,(H2,24,30)(H,25,31)/t10-,11+,13+,15+,16-/m0/s1
InChIKeyBSUIJQUGXDDIET-NAGUFLCVSA-N
XLogP1.68
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.35
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-[(1R,3S,5R)-3-[[(1S,3S)-2,2-dichloro-3-methylcyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide with MolForge

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Related Compounds

1-[2-[(1R,3S,5R)-3-[[(1R)-2,2-dichloro-3-methylcyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 131704369
1-[2-[(1R,3S,5R)-3-[[(1S)-2,2-dichloro-3-methylcyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 131704370
1-[2-[(1R,3S)-3-[(3,3-dimethyl-2-oxobutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 163942175
1-[2-[(1R,3S,5R)-3-[[(3R)-3-methylcyclopentyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 118093304
(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(2,2-dichloro-3-methylcyclopropyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 72709395
1-[2-oxo-2-[(1R,3S,5R)-3-[[(1R)-2,2,2-trideuterio-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxamide
CID 72709556
1-[2-[(1R,3S,5R)-3-[[(1S)-3,3-dimethylcyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 72721784
1-[2-[(1R,3S,5R)-3-[[(1R)-1-cyclohexylethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 72710067
1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 71009548
1-[2-[(1R,3S,5R)-3-[[(1R,3S)-3-methoxycyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 72721574
1-[2-[(1R,3S,5R)-3-[[(1S,2S)-2-methylcyclopentyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide
CID 90019514
1-[2-oxo-2-[(1R,3S,5R)-3-[(3-phenylcyclohexyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxamide
CID 118073417

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3S,5R)-3-[[(1S,3S)-2,2-dichloro-3-methylcyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(1R,3S,5R)-3-[[(1S,3S)-2,2-dichloro-3-methylcyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide (CID 90020259) is 1-[2-[(1R,3S,5R)-3-[[(1S,3S)-2,2-dichloro-3-methylcyclopropyl]methylcarbamoyl]-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-[[(1S,3S)-2,2-dichloro-3-methylcyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(1R,3S,5R)-3-[[(1S,3S)-2,2-dichloro-3-methylcyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide is C[C@H]1[C@@H](CNC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Cn2nc(C(N)=O)c3ccccc32)C1(Cl)Cl.
What is the InChIKey of 1-[2-[(1R,3S,5R)-3-[[(1S,3S)-2,2-dichloro-3-methylcyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is BSUIJQUGXDDIET-NAGUFLCVSA-N. The full InChI is InChI=1S/C21H23Cl2N5O3/c1-10-13(21(10,22)23)8-25-20(31)16-7-11-6-15(11)28(16)17(29)9-27-14-5-3-2-4-12(14)18(26-27)19(24)30/h2-5,10-11,13,15-16H,6-9H2,1H3,(H2,24,30)(H,25,31)/t10-,11+,13+,15+,16-/m0/s1.
What are the key properties of 1-[2-[(1R,3S,5R)-3-[[(1S,3S)-2,2-dichloro-3-methylcyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(1R,3S,5R)-3-[[(1S,3S)-2,2-dichloro-3-methylcyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 464.35 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,3S,5R)-3-[[(1S,3S)-2,2-dichloro-3-methylcyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 90020259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).