(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(3-azabicyclo[3.1.1]heptan-3-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C35H37BrN8O3 — CID 135317850

IUPAC(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(3-azabicyclo[3.1.1]heptan-3-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C3CC3(CN3CC4CC(C4)C3)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H37BrN8O3/c1-19-4-7-30(36)39-33(19)40-34(47)28-11-35(18-42-15-22-8-23(9-22)16-42)12-29(35)44(28)31(46)17-43-27-6-5-24(25-13-37-21(3)38-14-25)10-26(27)32(41-43)20(2)45/h4-7,10,13-14,22-23,28-29H,8-9,11-12,15-18H2,1-3H3,(H,39,40,47)/t22?,23?,28-,29?,35?/m0/s1
InChIKeyXCEWOKZZOZZZAG-BTPLFMCHSA-N
MW697.64 g/mol
LogP4.81
Rot. Bonds8

About (3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(3-azabicyclo[3.1.1]heptan-3-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(3-azabicyclo[3.1.1]heptan-3-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135317850) has the molecular formula C35H37BrN8O3 and a molecular weight of 697.64 g/mol. Its IUPAC name is (3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(3-azabicyclo[3.1.1]heptan-3-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(3-azabicyclo[3.1.1]heptan-3-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135317850
Molecular FormulaC35H37BrN8O3
Molecular Weight697.64 g/mol
Exact Mass696.22
IUPAC Name(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(3-azabicyclo[3.1.1]heptan-3-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C3CC3(CN3CC4CC(C4)C3)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H37BrN8O3/c1-19-4-7-30(36)39-33(19)40-34(47)28-11-35(18-42-15-22-8-23(9-22)16-42)12-29(35)44(28)31(46)17-43-27-6-5-24(25-13-37-21(3)38-14-25)10-26(27)32(41-43)20(2)45/h4-7,10,13-14,22-23,28-29H,8-9,11-12,15-18H2,1-3H3,(H,39,40,47)/t22?,23?,28-,29?,35?/m0/s1
InChIKeyXCEWOKZZOZZZAG-BTPLFMCHSA-N
XLogP4.81
TPSA126.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.64
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 (3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(3-azabicyclo[3.1.1]heptan-3-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(3-azabicyclo[3.1.1]heptan-3-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135317850) is (3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(3-azabicyclo[3.1.1]heptan-3-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(3-azabicyclo[3.1.1]heptan-3-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(3-azabicyclo[3.1.1]heptan-3-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2C3CC3(CN3CC4CC(C4)C3)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(3-azabicyclo[3.1.1]heptan-3-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is XCEWOKZZOZZZAG-BTPLFMCHSA-N. The full InChI is InChI=1S/C35H37BrN8O3/c1-19-4-7-30(36)39-33(19)40-34(47)28-11-35(18-42-15-22-8-23(9-22)16-42)12-29(35)44(28)31(46)17-43-27-6-5-24(25-13-37-21(3)38-14-25)10-26(27)32(41-43)20(2)45/h4-7,10,13-14,22-23,28-29H,8-9,11-12,15-18H2,1-3H3,(H,39,40,47)/t22?,23?,28-,29?,35?/m0/s1.
What are the key properties of (3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(3-azabicyclo[3.1.1]heptan-3-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(3-azabicyclo[3.1.1]heptan-3-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 697.64 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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]-5-(3-azabicyclo[3.1.1]heptan-3-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135317850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).