(1R,3S,5R)-2-[2-[3-acetyl-5-[(5-methyl-1H-pyrazol-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 72706001

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-[(5-methyl-1H-pyrazol-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)[nH]n3)cc12
InChIInChI=1S/C27H30Cl2N6O4/c1-13-6-17(32-31-13)12-39-18-4-5-21-19(9-18)25(15(3)36)33-34(21)11-24(37)35-22-7-16(22)8-23(35)26(38)30-14(2)20-10-27(20,28)29/h4-6,9,14,16,20,22-23H,7-8,10-12H2,1-3H3,(H,30,38)(H,31,32)/t14-,16-,20-,22-,23+/m1/s1
InChIKeyPOQDIZDTZMUNQL-ZGYHXVOISA-N
MW573.48 g/mol
LogP3.54
Rot. Bonds9

About (1R,3S,5R)-2-[2-[3-acetyl-5-[(5-methyl-1H-pyrazol-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-[(5-methyl-1H-pyrazol-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 72706001) 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-[(5-methyl-1H-pyrazol-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-[(5-methyl-1H-pyrazol-3-yl)methoxy]indazol-1-yl]acetyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID72706001
Molecular FormulaC27H30Cl2N6O4
Molecular Weight573.48 g/mol
Exact Mass572.17
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-[(5-methyl-1H-pyrazol-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)[nH]n3)cc12
InChIInChI=1S/C27H30Cl2N6O4/c1-13-6-17(32-31-13)12-39-18-4-5-21-19(9-18)25(15(3)36)33-34(21)11-24(37)35-22-7-16(22)8-23(35)26(38)30-14(2)20-10-27(20,28)29/h4-6,9,14,16,20,22-23H,7-8,10-12H2,1-3H3,(H,30,38)(H,31,32)/t14-,16-,20-,22-,23+/m1/s1
InChIKeyPOQDIZDTZMUNQL-ZGYHXVOISA-N
XLogP3.54
TPSA122.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.48
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(5-methyl-1H-pyrazol-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-[(5-methyl-1H-pyrazol-3-yl)methoxy]indazol-1-yl]acetyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 72706001) is (1R,3S,5R)-2-[2-[3-acetyl-5-[(5-methyl-1H-pyrazol-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-[(5-methyl-1H-pyrazol-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-[(5-methyl-1H-pyrazol-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)[nH]n3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-[(5-methyl-1H-pyrazol-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 POQDIZDTZMUNQL-ZGYHXVOISA-N. The full InChI is InChI=1S/C27H30Cl2N6O4/c1-13-6-17(32-31-13)12-39-18-4-5-21-19(9-18)25(15(3)36)33-34(21)11-24(37)35-22-7-16(22)8-23(35)26(38)30-14(2)20-10-27(20,28)29/h4-6,9,14,16,20,22-23H,7-8,10-12H2,1-3H3,(H,30,38)(H,31,32)/t14-,16-,20-,22-,23+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-[(5-methyl-1H-pyrazol-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-[(5-methyl-1H-pyrazol-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 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-5-[(5-methyl-1H-pyrazol-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 72706001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).