6-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-N-pyrrolidin-3-ylpyridazine-3-carboxamide;2,2,2-trifluoroacetic acid

C21H21F3N6O3S — CID 166296978

IUPAC6-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-N-pyrrolidin-3-ylpyridazine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1c(-c2ccccc2)cnc1Sc1ccc(C(=O)NC2CCNC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N6OS.C2HF3O2/c1-25-16(13-5-3-2-4-6-13)12-21-19(25)27-17-8-7-15(23-24-17)18(26)22-14-9-10-20-11-14;3-2(4,5)1(6)7/h2-8,12,14,20H,9-11H2,1H3,(H,22,26);(H,6,7)
InChIKeyPIVIIBKYDJAJPU-UHFFFAOYSA-N
MW494.50 g/mol
LogP2.75
Rot. Bonds5

About 6-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-N-pyrrolidin-3-ylpyridazine-3-carboxamide;2,2,2-trifluoroacetic acid

6-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-N-pyrrolidin-3-ylpyridazine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166296978) has the molecular formula C21H21F3N6O3S and a molecular weight of 494.50 g/mol. Its IUPAC name is 6-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-N-pyrrolidin-3-ylpyridazine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-N-pyrrolidin-3-ylpyridazine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID166296978
Molecular FormulaC21H21F3N6O3S
Molecular Weight494.50 g/mol
Exact Mass494.13
IUPAC Name6-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-N-pyrrolidin-3-ylpyridazine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1c(-c2ccccc2)cnc1Sc1ccc(C(=O)NC2CCNC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N6OS.C2HF3O2/c1-25-16(13-5-3-2-4-6-13)12-21-19(25)27-17-8-7-15(23-24-17)18(26)22-14-9-10-20-11-14;3-2(4,5)1(6)7/h2-8,12,14,20H,9-11H2,1H3,(H,22,26);(H,6,7)
InChIKeyPIVIIBKYDJAJPU-UHFFFAOYSA-N
XLogP2.75
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-N-pyrrolidin-3-ylpyridazine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-N-pyrrolidin-3-ylpyridazine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 166296978) is 6-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-N-pyrrolidin-3-ylpyridazine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-N-pyrrolidin-3-ylpyridazine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-N-pyrrolidin-3-ylpyridazine-3-carboxamide;2,2,2-trifluoroacetic acid is Cn1c(-c2ccccc2)cnc1Sc1ccc(C(=O)NC2CCNC2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-N-pyrrolidin-3-ylpyridazine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PIVIIBKYDJAJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6OS.C2HF3O2/c1-25-16(13-5-3-2-4-6-13)12-21-19(25)27-17-8-7-15(23-24-17)18(26)22-14-9-10-20-11-14;3-2(4,5)1(6)7/h2-8,12,14,20H,9-11H2,1H3,(H,22,26);(H,6,7).
What are the key properties of 6-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-N-pyrrolidin-3-ylpyridazine-3-carboxamide;2,2,2-trifluoroacetic acid?
6-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-N-pyrrolidin-3-ylpyridazine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 494.50 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-N-pyrrolidin-3-ylpyridazine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166296978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).