5-[5-(3-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;2,2,2-trifluoroacetic acid

C21H21F3N6O3S — CID 67284398

IUPAC5-[5-(3-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;2,2,2-trifluoroacetic acid
SMILESCc1c2c(nn1-c1nnc(-c3ccc(OC(C)C)c(C#N)c3)s1)CCNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N6OS.C2HF3O2/c1-11(2)26-17-5-4-13(8-14(17)9-20)18-22-23-19(27-18)25-12(3)15-10-21-7-6-16(15)24-25;3-2(4,5)1(6)7/h4-5,8,11,21H,6-7,10H2,1-3H3;(H,6,7)
InChIKeyDIWUGMJSTIHMOS-UHFFFAOYSA-N
MW494.50 g/mol
LogP3.64
Rot. Bonds4

About 5-[5-(3-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;2,2,2-trifluoroacetic acid

5-[5-(3-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 67284398) has the molecular formula C21H21F3N6O3S and a molecular weight of 494.50 g/mol. Its IUPAC name is 5-[5-(3-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[5-(3-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;2,2,2-trifluoroacetic acid
PubChem CID67284398
Molecular FormulaC21H21F3N6O3S
Molecular Weight494.50 g/mol
Exact Mass494.13
IUPAC Name5-[5-(3-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;2,2,2-trifluoroacetic acid
SMILESCc1c2c(nn1-c1nnc(-c3ccc(OC(C)C)c(C#N)c3)s1)CCNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N6OS.C2HF3O2/c1-11(2)26-17-5-4-13(8-14(17)9-20)18-22-23-19(27-18)25-12(3)15-10-21-7-6-16(15)24-25;3-2(4,5)1(6)7/h4-5,8,11,21H,6-7,10H2,1-3H3;(H,6,7)
InChIKeyDIWUGMJSTIHMOS-UHFFFAOYSA-N
XLogP3.64
TPSA125.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[5-(3-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

tert-butyl 3-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoate
CID 67284250
3-[2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 67285269
2-(3-chloro-4-propan-2-yloxyphenyl)-5-(4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl)-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid
CID 67284364
2-propan-2-yloxy-3-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,3,4-thiadiazol-2-yl]benzonitrile;2,2,2-trifluoroacetic acid
CID 67282253
2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(2-methylpropyl)-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 67284180
ethyl 3-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoate
CID 67285601
5-[5-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 139438144
2-[4-amino-5-[N-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid
CID 163755690
CID 67281332
CID 67281332
5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 67284202
5-[5-(1-methyl-2,3-dihydro-1H-inden-4-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 76735852
2-(3-chloro-4-propan-2-yloxyphenyl)-5-(5,6,7,8-tetrahydro-4H-pyrazolo[5,4-c]azepin-1-yl)-1,3,4-thiadiazole
CID 67285011

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[5-(3-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;2,2,2-trifluoroacetic acid (CID 67284398) is 5-[5-(3-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[5-(3-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[5-(3-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;2,2,2-trifluoroacetic acid is Cc1c2c(nn1-c1nnc(-c3ccc(OC(C)C)c(C#N)c3)s1)CCNC2.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[5-(3-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is DIWUGMJSTIHMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6OS.C2HF3O2/c1-11(2)26-17-5-4-13(8-14(17)9-20)18-22-23-19(27-18)25-12(3)15-10-21-7-6-16(15)24-25;3-2(4,5)1(6)7/h4-5,8,11,21H,6-7,10H2,1-3H3;(H,6,7).
What are the key properties of 5-[5-(3-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;2,2,2-trifluoroacetic acid?
5-[5-(3-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 494.50 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67284398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).