(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(6-azaspiro[2.5]octan-6-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C36H39BrN8O3 — CID 135317839

IUPAC(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(6-azaspiro[2.5]octan-6-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C3CC3(CN3CCC4(CC3)CC4)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C36H39BrN8O3/c1-21-4-7-30(37)40-33(21)41-34(48)28-15-36(20-43-12-10-35(8-9-35)11-13-43)16-29(36)45(28)31(47)19-44-27-6-5-24(25-17-38-23(3)39-18-25)14-26(27)32(42-44)22(2)46/h4-7,14,17-18,28-29H,8-13,15-16,19-20H2,1-3H3,(H,40,41,48)/t28-,29?,36?/m0/s1
InChIKeyFEILZJNJTHZROU-LCOPZMBYSA-N
MW711.67 g/mol
LogP5.34
Rot. Bonds8

About (3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(6-azaspiro[2.5]octan-6-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-(6-azaspiro[2.5]octan-6-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135317839) has the molecular formula C36H39BrN8O3 and a molecular weight of 711.67 g/mol. Its IUPAC name is (3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(6-azaspiro[2.5]octan-6-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-(6-azaspiro[2.5]octan-6-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135317839
Molecular FormulaC36H39BrN8O3
Molecular Weight711.67 g/mol
Exact Mass710.23
IUPAC Name(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(6-azaspiro[2.5]octan-6-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C3CC3(CN3CCC4(CC3)CC4)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C36H39BrN8O3/c1-21-4-7-30(37)40-33(21)41-34(48)28-15-36(20-43-12-10-35(8-9-35)11-13-43)16-29(36)45(28)31(47)19-44-27-6-5-24(25-17-38-23(3)39-18-25)14-26(27)32(42-44)22(2)46/h4-7,14,17-18,28-29H,8-13,15-16,19-20H2,1-3H3,(H,40,41,48)/t28-,29?,36?/m0/s1
InChIKeyFEILZJNJTHZROU-LCOPZMBYSA-N
XLogP5.34
TPSA126.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.67
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(6-azaspiro[2.5]octan-6-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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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-(6-azaspiro[2.5]octan-6-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-(6-azaspiro[2.5]octan-6-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135317839) is (3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(6-azaspiro[2.5]octan-6-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-(6-azaspiro[2.5]octan-6-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-(6-azaspiro[2.5]octan-6-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2C3CC3(CN3CCC4(CC3)CC4)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-(6-azaspiro[2.5]octan-6-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is FEILZJNJTHZROU-LCOPZMBYSA-N. The full InChI is InChI=1S/C36H39BrN8O3/c1-21-4-7-30(37)40-33(21)41-34(48)28-15-36(20-43-12-10-35(8-9-35)11-13-43)16-29(36)45(28)31(47)19-44-27-6-5-24(25-17-38-23(3)39-18-25)14-26(27)32(42-44)22(2)46/h4-7,14,17-18,28-29H,8-13,15-16,19-20H2,1-3H3,(H,40,41,48)/t28-,29?,36?/m0/s1.
What are the key properties of (3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(6-azaspiro[2.5]octan-6-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-(6-azaspiro[2.5]octan-6-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 711.67 g/mol, XLogP of 5.34, 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-(6-azaspiro[2.5]octan-6-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135317839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).