N-[[1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]piperidin-3-yl]methyl]-5-bromo-1,3-thiazole-2-carboxamide

C26H26BrN7O3S — CID 126623965

IUPACN-[[1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]piperidin-3-yl]methyl]-5-bromo-1,3-thiazole-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2CCCC(CNC(=O)c3ncc(Br)s3)C2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C26H26BrN7O3S/c1-15(35)24-20-8-18(19-10-28-16(2)29-11-19)5-6-21(20)34(32-24)14-23(36)33-7-3-4-17(13-33)9-30-25(37)26-31-12-22(27)38-26/h5-6,8,10-12,17H,3-4,7,9,13-14H2,1-2H3,(H,30,37)
InChIKeyGXPQWNQSYSMGOE-UHFFFAOYSA-N
MW596.51 g/mol
LogP3.89
Rot. Bonds7

About N-[[1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]piperidin-3-yl]methyl]-5-bromo-1,3-thiazole-2-carboxamide

N-[[1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]piperidin-3-yl]methyl]-5-bromo-1,3-thiazole-2-carboxamide (PubChem CID 126623965) has the molecular formula C26H26BrN7O3S and a molecular weight of 596.51 g/mol. Its IUPAC name is N-[[1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]piperidin-3-yl]methyl]-5-bromo-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[[1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]piperidin-3-yl]methyl]-5-bromo-1,3-thiazole-2-carboxamide
PubChem CID126623965
Molecular FormulaC26H26BrN7O3S
Molecular Weight596.51 g/mol
Exact Mass595.10
IUPAC NameN-[[1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]piperidin-3-yl]methyl]-5-bromo-1,3-thiazole-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2CCCC(CNC(=O)c3ncc(Br)s3)C2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C26H26BrN7O3S/c1-15(35)24-20-8-18(19-10-28-16(2)29-11-19)5-6-21(20)34(32-24)14-23(36)33-7-3-4-17(13-33)9-30-25(37)26-31-12-22(27)38-26/h5-6,8,10-12,17H,3-4,7,9,13-14H2,1-2H3,(H,30,37)
InChIKeyGXPQWNQSYSMGOE-UHFFFAOYSA-N
XLogP3.89
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.51
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]piperidin-3-yl]methyl]-5-bromo-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[[1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]piperidin-3-yl]methyl]-5-bromo-1,3-thiazole-2-carboxamide (CID 126623965) is N-[[1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]piperidin-3-yl]methyl]-5-bromo-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[[1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]piperidin-3-yl]methyl]-5-bromo-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[[1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]piperidin-3-yl]methyl]-5-bromo-1,3-thiazole-2-carboxamide is CC(=O)c1nn(CC(=O)N2CCCC(CNC(=O)c3ncc(Br)s3)C2)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of N-[[1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]piperidin-3-yl]methyl]-5-bromo-1,3-thiazole-2-carboxamide?
The InChIKey is GXPQWNQSYSMGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN7O3S/c1-15(35)24-20-8-18(19-10-28-16(2)29-11-19)5-6-21(20)34(32-24)14-23(36)33-7-3-4-17(13-33)9-30-25(37)26-31-12-22(27)38-26/h5-6,8,10-12,17H,3-4,7,9,13-14H2,1-2H3,(H,30,37).
What are the key properties of N-[[1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]piperidin-3-yl]methyl]-5-bromo-1,3-thiazole-2-carboxamide?
N-[[1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]piperidin-3-yl]methyl]-5-bromo-1,3-thiazole-2-carboxamide has a molecular weight of 596.51 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]piperidin-3-yl]methyl]-5-bromo-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 126623965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).