(1S,3S,5S)-2-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C32H34BrFN8O3 — CID 135318755

IUPAC(1S,3S,5S)-2-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]3(CN(C)C)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2c(CF)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C32H34BrFN8O3/c1-17-6-7-26(33)37-30(17)38-31(45)24-10-32(16-40(4)5)11-25(32)42(24)27(44)15-41-29-21(12-34)8-20(22-13-35-19(3)36-14-22)9-23(29)28(39-41)18(2)43/h6-9,13-14,24-25H,10-12,15-16H2,1-5H3,(H,37,38,45)/t24-,25-,32+/m0/s1
InChIKeyNEOFUMTZCIOOGP-PNRGXICFSA-N
MW677.58 g/mol
LogP4.50
Rot. Bonds9

About (1S,3S,5S)-2-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1S,3S,5S)-2-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135318755) has the molecular formula C32H34BrFN8O3 and a molecular weight of 677.58 g/mol. Its IUPAC name is (1S,3S,5S)-2-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1S,3S,5S)-2-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135318755
Molecular FormulaC32H34BrFN8O3
Molecular Weight677.58 g/mol
Exact Mass676.19
IUPAC Name(1S,3S,5S)-2-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]3(CN(C)C)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2c(CF)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C32H34BrFN8O3/c1-17-6-7-26(33)37-30(17)38-31(45)24-10-32(16-40(4)5)11-25(32)42(24)27(44)15-41-29-21(12-34)8-20(22-13-35-19(3)36-14-22)9-23(29)28(39-41)18(2)43/h6-9,13-14,24-25H,10-12,15-16H2,1-5H3,(H,37,38,45)/t24-,25-,32+/m0/s1
InChIKeyNEOFUMTZCIOOGP-PNRGXICFSA-N
XLogP4.50
TPSA126.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.58
LogP ≤ 54.50
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 (1S,3S,5S)-2-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1S,3S,5S)-2-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135318755) is (1S,3S,5S)-2-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1S,3S,5S)-2-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1S,3S,5S)-2-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]3(CN(C)C)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2c(CF)cc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1S,3S,5S)-2-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is NEOFUMTZCIOOGP-PNRGXICFSA-N. The full InChI is InChI=1S/C32H34BrFN8O3/c1-17-6-7-26(33)37-30(17)38-31(45)24-10-32(16-40(4)5)11-25(32)42(24)27(44)15-41-29-21(12-34)8-20(22-13-35-19(3)36-14-22)9-23(29)28(39-41)18(2)43/h6-9,13-14,24-25H,10-12,15-16H2,1-5H3,(H,37,38,45)/t24-,25-,32+/m0/s1.
What are the key properties of (1S,3S,5S)-2-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1S,3S,5S)-2-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 677.58 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135318755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).