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

C36H32F3N7O2S — CID 172558496

IUPAC7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridine-8-carboxylic acid
SMILESCc1c(-c2ccn3c(-c4cnc(Nc5nc6ccccc6s5)c(C(F)(F)F)c4)cnc3c2C(=O)O)cnn1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C36H32F3N7O2S/c1-19-25(16-42-46(19)18-35-12-20-8-21(13-35)10-22(9-20)14-35)24-6-7-45-28(17-41-32(45)30(24)33(47)48)23-11-26(36(37,38)39)31(40-15-23)44-34-43-27-4-2-3-5-29(27)49-34/h2-7,11,15-17,20-22H,8-10,12-14,18H2,1H3,(H,47,48)(H,40,43,44)
InChIKeyLBXICTWQYUFQAL-UHFFFAOYSA-N
MW683.76 g/mol
LogP8.85
Rot. Bonds7

About 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)-3-pyridinyl]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)-3-pyridinyl]imidazo[1,2-a]pyridine-8-carboxylic acid (PubChem CID 172558496) has the molecular formula C36H32F3N7O2S and a molecular weight of 683.76 g/mol. Its IUPAC name is 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)-3-pyridinyl]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)-3-pyridinyl]imidazo[1,2-a]pyridine-8-carboxylic acid
PubChem CID172558496
Molecular FormulaC36H32F3N7O2S
Molecular Weight683.76 g/mol
Exact Mass683.23
IUPAC Name7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridine-8-carboxylic acid
SMILESCc1c(-c2ccn3c(-c4cnc(Nc5nc6ccccc6s5)c(C(F)(F)F)c4)cnc3c2C(=O)O)cnn1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C36H32F3N7O2S/c1-19-25(16-42-46(19)18-35-12-20-8-21(13-35)10-22(9-20)14-35)24-6-7-45-28(17-41-32(45)30(24)33(47)48)23-11-26(36(37,38)39)31(40-15-23)44-34-43-27-4-2-3-5-29(27)49-34/h2-7,11,15-17,20-22H,8-10,12-14,18H2,1H3,(H,47,48)(H,40,43,44)
InChIKeyLBXICTWQYUFQAL-UHFFFAOYSA-N
XLogP8.85
TPSA110.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.76
LogP ≤ 58.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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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)-3-pyridinyl]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)-3-pyridinyl]imidazo[1,2-a]pyridine-8-carboxylic acid (CID 172558496) is 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)-3-pyridinyl]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)-3-pyridinyl]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)-3-pyridinyl]imidazo[1,2-a]pyridine-8-carboxylic acid is Cc1c(-c2ccn3c(-c4cnc(Nc5nc6ccccc6s5)c(C(F)(F)F)c4)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)-3-pyridinyl]imidazo[1,2-a]pyridine-8-carboxylic acid?
The InChIKey is LBXICTWQYUFQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F3N7O2S/c1-19-25(16-42-46(19)18-35-12-20-8-21(13-35)10-22(9-20)14-35)24-6-7-45-28(17-41-32(45)30(24)33(47)48)23-11-26(36(37,38)39)31(40-15-23)44-34-43-27-4-2-3-5-29(27)49-34/h2-7,11,15-17,20-22H,8-10,12-14,18H2,1H3,(H,47,48)(H,40,43,44).
What are the key properties of 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)-3-pyridinyl]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)-3-pyridinyl]imidazo[1,2-a]pyridine-8-carboxylic acid has a molecular weight of 683.76 g/mol, XLogP of 8.85, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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)-3-pyridinyl]imidazo[1,2-a]pyridine-8-carboxylic acid is sourced from PubChem (CID 172558496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).