2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride

C52H49Br2ClN16O9 — CID 158817500

IUPAC2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccc(Oc3ncc(C)cn3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(Oc3ncc(C)cn3)cc12.Cl.O=C(Nc1cncc(Br)n1)[C@@H]1C[C@H]2C[C@H]2N1
InChIInChI=1S/C26H23BrN8O4.C16H14N4O4.C10H11BrN4O.ClH/c1-13-8-29-26(30-9-13)39-16-3-4-18-17(7-16)24(14(2)36)33-34(18)12-23(37)35-19-5-15(19)6-20(35)25(38)32-22-11-28-10-21(27)31-22;1-9-6-17-16(18-7-9)24-11-3-4-13-12(5-11)15(10(2)21)19-20(13)8-14(22)23;11-8-3-12-4-9(14-8)15-10(16)7-2-5-1-6(5)13-7;/h3-4,7-11,15,19-20H,5-6,12H2,1-2H3,(H,31,32,38);3-7H,8H2,1-2H3,(H,22,23);3-7,13H,1-2H2,(H,14,15,16);1H/t15-,19-,20+;;5-,6-,7+;/m1.1./s1
InChIKeyMNOSFOFKLGSCSD-QCSWLKNQSA-N
MW1237.33 g/mol
LogP6.87
Rot. Bonds14

About 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride

2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride (PubChem CID 158817500) has the molecular formula C52H49Br2ClN16O9 and a molecular weight of 1237.33 g/mol. Its IUPAC name is 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
PubChem CID158817500
Molecular FormulaC52H49Br2ClN16O9
Molecular Weight1237.33 g/mol
Exact Mass1234.19
IUPAC Name2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccc(Oc3ncc(C)cn3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(Oc3ncc(C)cn3)cc12.Cl.O=C(Nc1cncc(Br)n1)[C@@H]1C[C@H]2C[C@H]2N1
InChIInChI=1S/C26H23BrN8O4.C16H14N4O4.C10H11BrN4O.ClH/c1-13-8-29-26(30-9-13)39-16-3-4-18-17(7-16)24(14(2)36)33-34(18)12-23(37)35-19-5-15(19)6-20(35)25(38)32-22-11-28-10-21(27)31-22;1-9-6-17-16(18-7-9)24-11-3-4-13-12(5-11)15(10(2)21)19-20(13)8-14(22)23;11-8-3-12-4-9(14-8)15-10(16)7-2-5-1-6(5)13-7;/h3-4,7-11,15,19-20H,5-6,12H2,1-2H3,(H,31,32,38);3-7H,8H2,1-2H3,(H,22,23);3-7,13H,1-2H2,(H,14,15,16);1H/t15-,19-,20+;;5-,6-,7+;/m1.1./s1
InChIKeyMNOSFOFKLGSCSD-QCSWLKNQSA-N
XLogP6.87
TPSA319.20 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001237.33
LogP ≤ 56.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Analyze 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride with MolForge

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Related Compounds

(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 118796772
(1R,21R,24S)-15-acetyl-12-(5-methylpyrimidin-2-yl)oxy-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide
CID 169551446
(1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 126618347
(2S,4R)-1-[2-[3-acetyl-5-(4-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126618365
(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126618370
CID 157328781
CID 157328781
CID 157811239
CID 157811239
2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2,2-difluorocyclohexyl)ethanone;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2-fluorocyclohex-2-en-1-yl)ethanone;1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2-fluorocyclohex-2-en-1-yl)ethanone;hydrochloride
CID 159511659
CID 159537173
CID 159537173
CID 161437034
CID 161437034
(1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxy-7-prop-2-enylindazol-1-yl]acetyl]-5-[(hex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 162768772
(1S,21R,22R,24S)-15-acetyl-22-methyl-12-(5-methylpyrimidin-2-yl)oxy-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide
CID 170424145

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?
The IUPAC name of 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride (CID 158817500) is 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride.
What is the SMILES notation for 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?
The canonical SMILES for 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride is CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccc(Oc3ncc(C)cn3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(Oc3ncc(C)cn3)cc12.Cl.O=C(Nc1cncc(Br)n1)[C@@H]1C[C@H]2C[C@H]2N1.
What is the InChIKey of 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?
The InChIKey is MNOSFOFKLGSCSD-QCSWLKNQSA-N. The full InChI is InChI=1S/C26H23BrN8O4.C16H14N4O4.C10H11BrN4O.ClH/c1-13-8-29-26(30-9-13)39-16-3-4-18-17(7-16)24(14(2)36)33-34(18)12-23(37)35-19-5-15(19)6-20(35)25(38)32-22-11-28-10-21(27)31-22;1-9-6-17-16(18-7-9)24-11-3-4-13-12(5-11)15(10(2)21)19-20(13)8-14(22)23;11-8-3-12-4-9(14-8)15-10(16)7-2-5-1-6(5)13-7;/h3-4,7-11,15,19-20H,5-6,12H2,1-2H3,(H,31,32,38);3-7H,8H2,1-2H3,(H,22,23);3-7,13H,1-2H2,(H,14,15,16);1H/t15-,19-,20+;;5-,6-,7+;/m1.1./s1.
What are the key properties of 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?
2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride has a molecular weight of 1237.33 g/mol, XLogP of 6.87, 14 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride is sourced from PubChem (CID 158817500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).