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

C32H34BrFN8O3 — CID 170087582

IUPAC(3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(2-fluoroethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C3C[C@]3(CNCCF)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C32H34BrFN8O3/c1-17-5-6-26(33)38-30(17)39-31(45)24-11-32(16-35-8-7-34)12-25(32)42(24)27(44)15-41-29-18(2)9-21(22-13-36-20(4)37-14-22)10-23(29)28(40-41)19(3)43/h5-6,9-10,13-14,24-25,35H,7-8,11-12,15-16H2,1-4H3,(H,38,39,45)/t24-,25?,32-/m0/s1
InChIKeyKOZQTXAQQOEWDT-TUNMJWJMSA-N
MW677.58 g/mol
LogP4.34
Rot. Bonds10

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

(3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(2-fluoroethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 170087582) has the molecular formula C32H34BrFN8O3 and a molecular weight of 677.58 g/mol. Its IUPAC name is (3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(2-fluoroethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(2-fluoroethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID170087582
Molecular FormulaC32H34BrFN8O3
Molecular Weight677.58 g/mol
Exact Mass676.19
IUPAC Name(3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(2-fluoroethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C3C[C@]3(CNCCF)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C32H34BrFN8O3/c1-17-5-6-26(33)38-30(17)39-31(45)24-11-32(16-35-8-7-34)12-25(32)42(24)27(44)15-41-29-18(2)9-21(22-13-36-20(4)37-14-22)10-23(29)28(40-41)19(3)43/h5-6,9-10,13-14,24-25,35H,7-8,11-12,15-16H2,1-4H3,(H,38,39,45)/t24-,25?,32-/m0/s1
InChIKeyKOZQTXAQQOEWDT-TUNMJWJMSA-N
XLogP4.34
TPSA135.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.58
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(2-fluoroethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(2-fluoroethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 170087582) is (3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(2-fluoroethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(2-fluoroethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(2-fluoroethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2C3C[C@]3(CNCCF)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2c(C)cc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(2-fluoroethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is KOZQTXAQQOEWDT-TUNMJWJMSA-N. The full InChI is InChI=1S/C32H34BrFN8O3/c1-17-5-6-26(33)38-30(17)39-31(45)24-11-32(16-35-8-7-34)12-25(32)42(24)27(44)15-41-29-18(2)9-21(22-13-36-20(4)37-14-22)10-23(29)28(40-41)19(3)43/h5-6,9-10,13-14,24-25,35H,7-8,11-12,15-16H2,1-4H3,(H,38,39,45)/t24-,25?,32-/m0/s1.
What are the key properties of (3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(2-fluoroethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(2-fluoroethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 677.58 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(2-fluoroethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 170087582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).