USEZUTHSKVSMPH-UHFFFAOYSA-N

Name: USEZUTHSKVSMPH-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₂H₂₄ClF₃N₆O₃S — CID 122457973

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC4-chloro-3-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide

SMILESCc1nn(CCN2CCN(S(C)(=O)=O)CC2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12

InChIInChI=1S/C22H24ClF3N6O3S/c1-14-18-19(23)17(21(33)28-16-5-3-15(4-6-16)22(24,25)26)13-27-20(18)32(29-14)12-9-30-7-10-31(11-8-30)36(2,34)35/h3-6,13H,7-12H2,1-2H3,(H,28,33)

InChIKeyUSEZUTHSKVSMPH-UHFFFAOYSA-N

MW544.99 g/mol

LogP3.24

Rot. Bonds6

About USEZUTHSKVSMPH-UHFFFAOYSA-N

USEZUTHSKVSMPH-UHFFFAOYSA-N (PubChem CID 122457973) has the molecular formula C₂₂H₂₄ClF₃N₆O₃S and a molecular weight of 544.99 g/mol. Its IUPAC name is 4-chloro-3-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name	USEZUTHSKVSMPH-UHFFFAOYSA-N
PubChem CID	122457973
Molecular Formula	C₂₂H₂₄ClF₃N₆O₃S
Molecular Weight	544.99 g/mol
Exact Mass	544.13
IUPAC Name	4-chloro-3-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILES	Cc1nn(CCN2CCN(S(C)(=O)=O)CC2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12
InChI	InChI=1S/C22H24ClF3N6O3S/c1-14-18-19(23)17(21(33)28-16-5-3-15(4-6-16)22(24,25)26)13-27-20(18)32(29-14)12-9-30-7-10-31(11-8-30)36(2,34)35/h3-6,13H,7-12H2,1-2H3,(H,28,33)
InChIKey	USEZUTHSKVSMPH-UHFFFAOYSA-N
XLogP	3.24
TPSA	100.43 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.99
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of USEZUTHSKVSMPH-UHFFFAOYSA-N?

The IUPAC name of USEZUTHSKVSMPH-UHFFFAOYSA-N (CID 122457973) is 4-chloro-3-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

What is the SMILES notation for USEZUTHSKVSMPH-UHFFFAOYSA-N?

The canonical SMILES for USEZUTHSKVSMPH-UHFFFAOYSA-N is Cc1nn(CCN2CCN(S(C)(=O)=O)CC2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12.

What is the InChIKey of USEZUTHSKVSMPH-UHFFFAOYSA-N?

The InChIKey is USEZUTHSKVSMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N6O3S/c1-14-18-19(23)17(21(33)28-16-5-3-15(4-6-16)22(24,25)26)13-27-20(18)32(29-14)12-9-30-7-10-31(11-8-30)36(2,34)35/h3-6,13H,7-12H2,1-2H3,(H,28,33).

What are the key properties of USEZUTHSKVSMPH-UHFFFAOYSA-N?

USEZUTHSKVSMPH-UHFFFAOYSA-N has a molecular weight of 544.99 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for USEZUTHSKVSMPH-UHFFFAOYSA-N is sourced from PubChem (CID 122457973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 122457973 — identifiers, structure, computed properties (public domain)

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