(1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C31H36BrN5O7S — CID 153298286

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2ccc(OCCS(=O)(=O)CC3(C)COC3)cc12
InChIInChI=1S/C31H36BrN5O7S/c1-18-5-8-25(32)33-28(18)34-29(40)23-12-31(4)13-24(31)37(23)26(39)14-36-22-7-6-20(11-21(22)27(35-36)19(2)38)44-9-10-45(41,42)17-30(3)15-43-16-30/h5-8,11,23-24H,9-10,12-17H2,1-4H3,(H,33,34,40)/t23-,24+,31-/m0/s1
InChIKeyVRCULJPKGVKUTP-JLELKNTQSA-N
MW702.63 g/mol
LogP3.55
Rot. Bonds11

About (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 153298286) has the molecular formula C31H36BrN5O7S and a molecular weight of 702.63 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID153298286
Molecular FormulaC31H36BrN5O7S
Molecular Weight702.63 g/mol
Exact Mass701.15
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2ccc(OCCS(=O)(=O)CC3(C)COC3)cc12
InChIInChI=1S/C31H36BrN5O7S/c1-18-5-8-25(32)33-28(18)34-29(40)23-12-31(4)13-24(31)37(23)26(39)14-36-22-7-6-20(11-21(22)27(35-36)19(2)38)44-9-10-45(41,42)17-30(3)15-43-16-30/h5-8,11,23-24H,9-10,12-17H2,1-4H3,(H,33,34,40)/t23-,24+,31-/m0/s1
InChIKeyVRCULJPKGVKUTP-JLELKNTQSA-N
XLogP3.55
TPSA149.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.63
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 153298286) is (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2ccc(OCCS(=O)(=O)CC3(C)COC3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is VRCULJPKGVKUTP-JLELKNTQSA-N. The full InChI is InChI=1S/C31H36BrN5O7S/c1-18-5-8-25(32)33-28(18)34-29(40)23-12-31(4)13-24(31)37(23)26(39)14-36-22-7-6-20(11-21(22)27(35-36)19(2)38)44-9-10-45(41,42)17-30(3)15-43-16-30/h5-8,11,23-24H,9-10,12-17H2,1-4H3,(H,33,34,40)/t23-,24+,31-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 702.63 g/mol, XLogP of 3.55, 11 rotatable bonds, 1 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-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 153298286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).