(1S,3S,4R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide

C30H29BrFN7O3 — CID 146404712

IUPAC(1S,3S,4R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3CC[C@H](C3)[C@H]2C(=O)Nc2nc(Br)c(F)cc2C)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C30H29BrFN7O3/c1-14-7-19(20-11-33-17(4)34-12-20)10-22-25(16(3)40)37-38(26(14)22)13-24(41)39-21-6-5-18(9-21)27(39)30(42)36-29-15(2)8-23(32)28(31)35-29/h7-8,10-12,18,21,27H,5-6,9,13H2,1-4H3,(H,35,36,42)/t18-,21+,27+/m1/s1
InChIKeyXOOBXZRWTITHNM-AIFCEMJISA-N
MW634.51 g/mol
LogP4.94
Rot. Bonds6

About (1S,3S,4R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1S,3S,4R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 146404712) has the molecular formula C30H29BrFN7O3 and a molecular weight of 634.51 g/mol. Its IUPAC name is (1S,3S,4R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1S,3S,4R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID146404712
Molecular FormulaC30H29BrFN7O3
Molecular Weight634.51 g/mol
Exact Mass633.15
IUPAC Name(1S,3S,4R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3CC[C@H](C3)[C@H]2C(=O)Nc2nc(Br)c(F)cc2C)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C30H29BrFN7O3/c1-14-7-19(20-11-33-17(4)34-12-20)10-22-25(16(3)40)37-38(26(14)22)13-24(41)39-21-6-5-18(9-21)27(39)30(42)36-29-15(2)8-23(32)28(31)35-29/h7-8,10-12,18,21,27H,5-6,9,13H2,1-4H3,(H,35,36,42)/t18-,21+,27+/m1/s1
InChIKeyXOOBXZRWTITHNM-AIFCEMJISA-N
XLogP4.94
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.51
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,3S,4R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1S,3S,4R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 146404712) is (1S,3S,4R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1S,3S,4R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1S,3S,4R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H]3CC[C@H](C3)[C@H]2C(=O)Nc2nc(Br)c(F)cc2C)c2c(C)cc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1S,3S,4R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is XOOBXZRWTITHNM-AIFCEMJISA-N. The full InChI is InChI=1S/C30H29BrFN7O3/c1-14-7-19(20-11-33-17(4)34-12-20)10-22-25(16(3)40)37-38(26(14)22)13-24(41)39-21-6-5-18(9-21)27(39)30(42)36-29-15(2)8-23(32)28(31)35-29/h7-8,10-12,18,21,27H,5-6,9,13H2,1-4H3,(H,35,36,42)/t18-,21+,27+/m1/s1.
What are the key properties of (1S,3S,4R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1S,3S,4R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 634.51 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 146404712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).