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YXHMDIFKMYTZQK-UHFFFAOYSA-N

C21H21ClF3N5O3S — CID 122442812

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-chloro-3-methyl-1-(1-methylsulfonylpiperidin-4-yl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(C2CCN(S(C)(=O)=O)CC2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12
InChIInChI=1S/C21H21ClF3N5O3S/c1-12-17-18(22)16(20(31)27-14-5-3-13(4-6-14)21(23,24)25)11-26-19(17)30(28-12)15-7-9-29(10-8-15)34(2,32)33/h3-6,11,15H,7-10H2,1-2H3,(H,27,31)
InChIKeyYXHMDIFKMYTZQK-UHFFFAOYSA-N
MW515.95 g/mol
LogP4.26
Rot. Bonds4

About YXHMDIFKMYTZQK-UHFFFAOYSA-N

YXHMDIFKMYTZQK-UHFFFAOYSA-N (PubChem CID 122442812) has the molecular formula C21H21ClF3N5O3S and a molecular weight of 515.95 g/mol. Its IUPAC name is 4-chloro-3-methyl-1-(1-methylsulfonylpiperidin-4-yl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameYXHMDIFKMYTZQK-UHFFFAOYSA-N
PubChem CID122442812
Molecular FormulaC21H21ClF3N5O3S
Molecular Weight515.95 g/mol
Exact Mass515.10
IUPAC Name4-chloro-3-methyl-1-(1-methylsulfonylpiperidin-4-yl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(C2CCN(S(C)(=O)=O)CC2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12
InChIInChI=1S/C21H21ClF3N5O3S/c1-12-17-18(22)16(20(31)27-14-5-3-13(4-6-14)21(23,24)25)11-26-19(17)30(28-12)15-7-9-29(10-8-15)34(2,32)33/h3-6,11,15H,7-10H2,1-2H3,(H,27,31)
InChIKeyYXHMDIFKMYTZQK-UHFFFAOYSA-N
XLogP4.26
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.95
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of YXHMDIFKMYTZQK-UHFFFAOYSA-N?
The IUPAC name of YXHMDIFKMYTZQK-UHFFFAOYSA-N (CID 122442812) is 4-chloro-3-methyl-1-(1-methylsulfonylpiperidin-4-yl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for YXHMDIFKMYTZQK-UHFFFAOYSA-N?
The canonical SMILES for YXHMDIFKMYTZQK-UHFFFAOYSA-N is Cc1nn(C2CCN(S(C)(=O)=O)CC2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12.
What is the InChIKey of YXHMDIFKMYTZQK-UHFFFAOYSA-N?
The InChIKey is YXHMDIFKMYTZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N5O3S/c1-12-17-18(22)16(20(31)27-14-5-3-13(4-6-14)21(23,24)25)11-26-19(17)30(28-12)15-7-9-29(10-8-15)34(2,32)33/h3-6,11,15H,7-10H2,1-2H3,(H,27,31).
What are the key properties of YXHMDIFKMYTZQK-UHFFFAOYSA-N?
YXHMDIFKMYTZQK-UHFFFAOYSA-N has a molecular weight of 515.95 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for YXHMDIFKMYTZQK-UHFFFAOYSA-N is sourced from PubChem (CID 122442812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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