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

C27H30Cl2N6O4 — CID 72709001

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-[(1-methylpyrazol-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(OCc3ccn(C)n3)cc12
InChIInChI=1S/C27H30Cl2N6O4/c1-14(20-11-27(20,28)29)30-26(38)23-9-16-8-22(16)35(23)24(37)12-34-21-5-4-18(10-19(21)25(32-34)15(2)36)39-13-17-6-7-33(3)31-17/h4-7,10,14,16,20,22-23H,8-9,11-13H2,1-3H3,(H,30,38)/t14-,16-,20-,22-,23+/m1/s1
InChIKeyVXSPKMIJSRWBGY-ZGYHXVOISA-N
MW573.48 g/mol
LogP3.24
Rot. Bonds9

About (1R,3S,5R)-2-[2-[3-acetyl-5-[(1-methylpyrazol-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-methylpyrazol-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 72709001) has the molecular formula C27H30Cl2N6O4 and a molecular weight of 573.48 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-[(1-methylpyrazol-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-methylpyrazol-3-yl)methoxy]indazol-1-yl]acetyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID72709001
Molecular FormulaC27H30Cl2N6O4
Molecular Weight573.48 g/mol
Exact Mass572.17
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-[(1-methylpyrazol-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(OCc3ccn(C)n3)cc12
InChIInChI=1S/C27H30Cl2N6O4/c1-14(20-11-27(20,28)29)30-26(38)23-9-16-8-22(16)35(23)24(37)12-34-21-5-4-18(10-19(21)25(32-34)15(2)36)39-13-17-6-7-33(3)31-17/h4-7,10,14,16,20,22-23H,8-9,11-13H2,1-3H3,(H,30,38)/t14-,16-,20-,22-,23+/m1/s1
InChIKeyVXSPKMIJSRWBGY-ZGYHXVOISA-N
XLogP3.24
TPSA111.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.48
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-[(1-methylpyrazol-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-methylpyrazol-3-yl)methoxy]indazol-1-yl]acetyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 72709001) is (1R,3S,5R)-2-[2-[3-acetyl-5-[(1-methylpyrazol-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-methylpyrazol-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-methylpyrazol-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(OCc3ccn(C)n3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-[(1-methylpyrazol-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 VXSPKMIJSRWBGY-ZGYHXVOISA-N. The full InChI is InChI=1S/C27H30Cl2N6O4/c1-14(20-11-27(20,28)29)30-26(38)23-9-16-8-22(16)35(23)24(37)12-34-21-5-4-18(10-19(21)25(32-34)15(2)36)39-13-17-6-7-33(3)31-17/h4-7,10,14,16,20,22-23H,8-9,11-13H2,1-3H3,(H,30,38)/t14-,16-,20-,22-,23+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-[(1-methylpyrazol-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-methylpyrazol-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 573.48 g/mol, XLogP of 3.24, 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-methylpyrazol-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 72709001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).