2-[1-[4-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine

C19H17F3N6O2S — CID 175708477

IUPAC2-[1-[4-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine
SMILESCS(=O)(=O)CCC(c1ccnc(-n2cc(-c3nc4ncccc4[nH]3)cn2)c1)C(F)(F)F
InChIInChI=1S/C19H17F3N6O2S/c1-31(29,30)8-5-14(19(20,21)22)12-4-7-23-16(9-12)28-11-13(10-25-28)17-26-15-3-2-6-24-18(15)27-17/h2-4,6-7,9-11,14H,5,8H2,1H3,(H,24,26,27)
InChIKeyHOXBWQABXMRIAU-UHFFFAOYSA-N
MW450.45 g/mol
LogP3.29
Rot. Bonds6

About 2-[1-[4-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine

2-[1-[4-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine (PubChem CID 175708477) has the molecular formula C19H17F3N6O2S and a molecular weight of 450.45 g/mol. Its IUPAC name is 2-[1-[4-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[1-[4-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine
PubChem CID175708477
Molecular FormulaC19H17F3N6O2S
Molecular Weight450.45 g/mol
Exact Mass450.11
IUPAC Name2-[1-[4-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine
SMILESCS(=O)(=O)CCC(c1ccnc(-n2cc(-c3nc4ncccc4[nH]3)cn2)c1)C(F)(F)F
InChIInChI=1S/C19H17F3N6O2S/c1-31(29,30)8-5-14(19(20,21)22)12-4-7-23-16(9-12)28-11-13(10-25-28)17-26-15-3-2-6-24-18(15)27-17/h2-4,6-7,9-11,14H,5,8H2,1H3,(H,24,26,27)
InChIKeyHOXBWQABXMRIAU-UHFFFAOYSA-N
XLogP3.29
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine?
The IUPAC name of 2-[1-[4-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine (CID 175708477) is 2-[1-[4-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[1-[4-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine?
The canonical SMILES for 2-[1-[4-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine is CS(=O)(=O)CCC(c1ccnc(-n2cc(-c3nc4ncccc4[nH]3)cn2)c1)C(F)(F)F.
What is the InChIKey of 2-[1-[4-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine?
The InChIKey is HOXBWQABXMRIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O2S/c1-31(29,30)8-5-14(19(20,21)22)12-4-7-23-16(9-12)28-11-13(10-25-28)17-26-15-3-2-6-24-18(15)27-17/h2-4,6-7,9-11,14H,5,8H2,1H3,(H,24,26,27).
What are the key properties of 2-[1-[4-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine?
2-[1-[4-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine has a molecular weight of 450.45 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 175708477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).