[(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl methanesulfonate;(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-propyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;methanamine;hydrochloride

C62H68Br2ClN15O9S — CID 158567408

IUPAC[(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl methanesulfonate;(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-propyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;methanamine;hydrochloride
SMILESCC(=O)c1nn(CC(=O)N2C3CC3(COS(C)(=O)=O)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2ccc(-c3cnc(C)nc3)cc12.CCCC12CC1N(C(=O)Cn1nc(C(C)=O)c3cc(-c4cnc(C)nc4)ccc31)[C@H](C(=O)Nc1nc(Br)ccc1C)C2.CN.Cl
InChIInChI=1S/C31H32BrN7O3.C30H30BrN7O6S.CH5N.ClH/c1-5-10-31-12-24(30(42)36-29-17(2)6-9-26(32)35-29)39(25(31)13-31)27(41)16-38-23-8-7-20(21-14-33-19(4)34-15-21)11-22(23)28(37-38)18(3)40;1-16-5-8-25(31)34-28(16)35-29(41)23-10-30(15-44-45(4,42)43)11-24(30)38(23)26(40)14-37-22-7-6-19(20-12-32-18(3)33-13-20)9-21(22)27(36-37)17(2)39;1-2;/h6-9,11,14-15,24-25H,5,10,12-13,16H2,1-4H3,(H,35,36,42);5-9,12-13,23-24H,10-11,14-15H2,1-4H3,(H,34,35,41);2H2,1H3;1H/t24-,25?,31?;23-,24?,30?;;/m00../s1
InChIKeyDOWGSJCYHWYNHG-JOEJHTSZSA-N
MW1394.65 g/mol
LogP8.71
Rot. Bonds17

About [(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl methanesulfonate;(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-propyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;methanamine;hydrochloride

[(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl methanesulfonate;(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-propyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;methanamine;hydrochloride (PubChem CID 158567408) has the molecular formula C62H68Br2ClN15O9S and a molecular weight of 1394.65 g/mol. Its IUPAC name is [(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl methanesulfonate;(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-propyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;methanamine;hydrochloride.

Molecular Properties

Compound Name[(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl methanesulfonate;(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-propyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;methanamine;hydrochloride
PubChem CID158567408
Molecular FormulaC62H68Br2ClN15O9S
Molecular Weight1394.65 g/mol
Exact Mass1391.31
IUPAC Name[(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl methanesulfonate;(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-propyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;methanamine;hydrochloride
SMILESCC(=O)c1nn(CC(=O)N2C3CC3(COS(C)(=O)=O)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2ccc(-c3cnc(C)nc3)cc12.CCCC12CC1N(C(=O)Cn1nc(C(C)=O)c3cc(-c4cnc(C)nc4)ccc31)[C@H](C(=O)Nc1nc(Br)ccc1C)C2.CN.Cl
InChIInChI=1S/C31H32BrN7O3.C30H30BrN7O6S.CH5N.ClH/c1-5-10-31-12-24(30(42)36-29-17(2)6-9-26(32)35-29)39(25(31)13-31)27(41)16-38-23-8-7-20(21-14-33-19(4)34-15-21)11-22(23)28(37-38)18(3)40;1-16-5-8-25(31)34-28(16)35-29(41)23-10-30(15-44-45(4,42)43)11-24(30)38(23)26(40)14-37-22-7-6-19(20-12-32-18(3)33-13-20)9-21(22)27(36-37)17(2)39;1-2;/h6-9,11,14-15,24-25H,5,10,12-13,16H2,1-4H3,(H,35,36,42);5-9,12-13,23-24H,10-11,14-15H2,1-4H3,(H,34,35,41);2H2,1H3;1H/t24-,25?,31?;23-,24?,30?;;/m00../s1
InChIKeyDOWGSJCYHWYNHG-JOEJHTSZSA-N
XLogP8.71
TPSA315.33 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001394.65
LogP ≤ 58.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl methanesulfonate;(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-propyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;methanamine;hydrochloride with MolForge

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Related Compounds

(1R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 171817695
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[4-(trimethyl-λ4-sulfanyl)triazol-1-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 166697070
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 164517618
(1R,3S,5R)-5-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 142420555
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(2,2-difluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 157365967
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-[(propylsulfonylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 156566499
1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methoxy-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide
CID 146404748
(1R,3S,5R)-2-[2-[3-acetyl-7-(methoxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 164517613
(1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-[[ethoxy(methyl)phosphoryl]oxymethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 158906308
2-[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetic acid
CID 135318194
(2S,4S,5R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethenyl-4-methylpyrrolidine-2-carboxamide
CID 174371598
1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-cyclopropyl-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide
CID 135318028

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl methanesulfonate;(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-propyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;methanamine;hydrochloride?
The IUPAC name of [(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl methanesulfonate;(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-propyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;methanamine;hydrochloride (CID 158567408) is [(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl methanesulfonate;(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-propyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;methanamine;hydrochloride.
What is the SMILES notation for [(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl methanesulfonate;(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-propyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;methanamine;hydrochloride?
The canonical SMILES for [(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl methanesulfonate;(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-propyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;methanamine;hydrochloride is CC(=O)c1nn(CC(=O)N2C3CC3(COS(C)(=O)=O)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2ccc(-c3cnc(C)nc3)cc12.CCCC12CC1N(C(=O)Cn1nc(C(C)=O)c3cc(-c4cnc(C)nc4)ccc31)[C@H](C(=O)Nc1nc(Br)ccc1C)C2.CN.Cl.
What is the InChIKey of [(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl methanesulfonate;(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-propyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;methanamine;hydrochloride?
The InChIKey is DOWGSJCYHWYNHG-JOEJHTSZSA-N. The full InChI is InChI=1S/C31H32BrN7O3.C30H30BrN7O6S.CH5N.ClH/c1-5-10-31-12-24(30(42)36-29-17(2)6-9-26(32)35-29)39(25(31)13-31)27(41)16-38-23-8-7-20(21-14-33-19(4)34-15-21)11-22(23)28(37-38)18(3)40;1-16-5-8-25(31)34-28(16)35-29(41)23-10-30(15-44-45(4,42)43)11-24(30)38(23)26(40)14-37-22-7-6-19(20-12-32-18(3)33-13-20)9-21(22)27(36-37)17(2)39;1-2;/h6-9,11,14-15,24-25H,5,10,12-13,16H2,1-4H3,(H,35,36,42);5-9,12-13,23-24H,10-11,14-15H2,1-4H3,(H,34,35,41);2H2,1H3;1H/t24-,25?,31?;23-,24?,30?;;/m00../s1.
What are the key properties of [(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl methanesulfonate;(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-propyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;methanamine;hydrochloride?
[(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl methanesulfonate;(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-propyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;methanamine;hydrochloride has a molecular weight of 1394.65 g/mol, XLogP of 8.71, 17 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl methanesulfonate;(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-propyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;methanamine;hydrochloride is sourced from PubChem (CID 158567408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).