3-[(imidazo[1,2-a]pyridine-8-carbonylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-(pyrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide

C32H42BN7O5 — CID 170550274

IUPAC3-[(imidazo[1,2-a]pyridine-8-carbonylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-(pyrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide
SMILESCC(C)C[C@H](NC(=O)C1(Cn2cccn2)CC(CNC(=O)c2cccn3ccnc23)=NO1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C32H42BN7O5/c1-20(2)14-26(33-43-25-16-21-15-24(30(21,3)4)31(25,5)44-33)37-29(42)32(19-40-12-7-9-36-40)17-22(38-45-32)18-35-28(41)23-8-6-11-39-13-10-34-27(23)39/h6-13,20-21,24-26H,14-19H2,1-5H3,(H,35,41)(H,37,42)/t21-,24-,25+,26-,31-,32?/m0/s1
InChIKeyCOQKMRRBAFWZBG-LSBXOSQESA-N
MW615.54 g/mol
LogP3.27
Rot. Bonds10

About 3-[(imidazo[1,2-a]pyridine-8-carbonylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-(pyrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide

3-[(imidazo[1,2-a]pyridine-8-carbonylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-(pyrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide (PubChem CID 170550274) has the molecular formula C32H42BN7O5 and a molecular weight of 615.54 g/mol. Its IUPAC name is 3-[(imidazo[1,2-a]pyridine-8-carbonylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-(pyrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-[(imidazo[1,2-a]pyridine-8-carbonylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-(pyrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide
PubChem CID170550274
Molecular FormulaC32H42BN7O5
Molecular Weight615.54 g/mol
Exact Mass615.33
IUPAC Name3-[(imidazo[1,2-a]pyridine-8-carbonylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-(pyrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide
SMILESCC(C)C[C@H](NC(=O)C1(Cn2cccn2)CC(CNC(=O)c2cccn3ccnc23)=NO1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C32H42BN7O5/c1-20(2)14-26(33-43-25-16-21-15-24(30(21,3)4)31(25,5)44-33)37-29(42)32(19-40-12-7-9-36-40)17-22(38-45-32)18-35-28(41)23-8-6-11-39-13-10-34-27(23)39/h6-13,20-21,24-26H,14-19H2,1-5H3,(H,35,41)(H,37,42)/t21-,24-,25+,26-,31-,32?/m0/s1
InChIKeyCOQKMRRBAFWZBG-LSBXOSQESA-N
XLogP3.27
TPSA133.37 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.54
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-[(imidazo[1,2-a]pyridine-8-carbonylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-(pyrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(imidazo[1,2-a]pyridine-8-carbonylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-(pyrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-[(imidazo[1,2-a]pyridine-8-carbonylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-(pyrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide (CID 170550274) is 3-[(imidazo[1,2-a]pyridine-8-carbonylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-(pyrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-[(imidazo[1,2-a]pyridine-8-carbonylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-(pyrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-[(imidazo[1,2-a]pyridine-8-carbonylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-(pyrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide is CC(C)C[C@H](NC(=O)C1(Cn2cccn2)CC(CNC(=O)c2cccn3ccnc23)=NO1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of 3-[(imidazo[1,2-a]pyridine-8-carbonylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-(pyrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide?
The InChIKey is COQKMRRBAFWZBG-LSBXOSQESA-N. The full InChI is InChI=1S/C32H42BN7O5/c1-20(2)14-26(33-43-25-16-21-15-24(30(21,3)4)31(25,5)44-33)37-29(42)32(19-40-12-7-9-36-40)17-22(38-45-32)18-35-28(41)23-8-6-11-39-13-10-34-27(23)39/h6-13,20-21,24-26H,14-19H2,1-5H3,(H,35,41)(H,37,42)/t21-,24-,25+,26-,31-,32?/m0/s1.
What are the key properties of 3-[(imidazo[1,2-a]pyridine-8-carbonylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-(pyrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide?
3-[(imidazo[1,2-a]pyridine-8-carbonylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-(pyrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide has a molecular weight of 615.54 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(imidazo[1,2-a]pyridine-8-carbonylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-(pyrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 170550274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).