7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid

C35H31F3N8O2S — CID 172558538

IUPAC7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid
SMILESCc1c(-c2ccn3c(-c4cc(C(F)(F)F)c(Nc5nc6ccccc6s5)nn4)cnc3c2C(=O)O)cnn1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C35H31F3N8O2S/c1-18-23(15-40-46(18)17-34-12-19-8-20(13-34)10-21(9-19)14-34)22-6-7-45-27(16-39-31(45)29(22)32(47)48)26-11-24(35(36,37)38)30(44-43-26)42-33-41-25-4-2-3-5-28(25)49-33/h2-7,11,15-16,19-21H,8-10,12-14,17H2,1H3,(H,47,48)(H,41,42,44)
InChIKeyJVIJRFIDFLOONK-UHFFFAOYSA-N
MW684.75 g/mol
LogP8.25
Rot. Bonds7

About 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid

7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid (PubChem CID 172558538) has the molecular formula C35H31F3N8O2S and a molecular weight of 684.75 g/mol. Its IUPAC name is 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid.

Molecular Properties

Compound Name7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid
PubChem CID172558538
Molecular FormulaC35H31F3N8O2S
Molecular Weight684.75 g/mol
Exact Mass684.22
IUPAC Name7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid
SMILESCc1c(-c2ccn3c(-c4cc(C(F)(F)F)c(Nc5nc6ccccc6s5)nn4)cnc3c2C(=O)O)cnn1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C35H31F3N8O2S/c1-18-23(15-40-46(18)17-34-12-19-8-20(13-34)10-21(9-19)14-34)22-6-7-45-27(16-39-31(45)29(22)32(47)48)26-11-24(35(36,37)38)30(44-43-26)42-33-41-25-4-2-3-5-28(25)49-33/h2-7,11,15-16,19-21H,8-10,12-14,17H2,1H3,(H,47,48)(H,41,42,44)
InChIKeyJVIJRFIDFLOONK-UHFFFAOYSA-N
XLogP8.25
TPSA123.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.75
LogP ≤ 58.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid?
The IUPAC name of 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid (CID 172558538) is 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid.
What is the SMILES notation for 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid?
The canonical SMILES for 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid is Cc1c(-c2ccn3c(-c4cc(C(F)(F)F)c(Nc5nc6ccccc6s5)nn4)cnc3c2C(=O)O)cnn1CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid?
The InChIKey is JVIJRFIDFLOONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F3N8O2S/c1-18-23(15-40-46(18)17-34-12-19-8-20(13-34)10-21(9-19)14-34)22-6-7-45-27(16-39-31(45)29(22)32(47)48)26-11-24(35(36,37)38)30(44-43-26)42-33-41-25-4-2-3-5-28(25)49-33/h2-7,11,15-16,19-21H,8-10,12-14,17H2,1H3,(H,47,48)(H,41,42,44).
What are the key properties of 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid?
7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid has a molecular weight of 684.75 g/mol, XLogP of 8.25, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid is sourced from PubChem (CID 172558538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).