N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-1-(2,4,6-trifluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide

C23H24F3N5O3S — CID 76524910

IUPACN-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-1-(2,4,6-trifluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide
SMILESCCCC(NC(=O)N1CCCc2c1cnn2-c1c(F)cc(F)cc1F)c1ccnc(S(C)(=O)=O)c1
InChIInChI=1S/C23H24F3N5O3S/c1-3-5-18(14-7-8-27-21(10-14)35(2,33)34)29-23(32)30-9-4-6-19-20(30)13-28-31(19)22-16(25)11-15(24)12-17(22)26/h7-8,10-13,18H,3-6,9H2,1-2H3,(H,29,32)
InChIKeyGTJOXUPGRXMFEQ-UHFFFAOYSA-N
MW507.54 g/mol
LogP4.09
Rot. Bonds6

About N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-1-(2,4,6-trifluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide

N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-1-(2,4,6-trifluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide (PubChem CID 76524910) has the molecular formula C23H24F3N5O3S and a molecular weight of 507.54 g/mol. Its IUPAC name is N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-1-(2,4,6-trifluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-1-(2,4,6-trifluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide
PubChem CID76524910
Molecular FormulaC23H24F3N5O3S
Molecular Weight507.54 g/mol
Exact Mass507.16
IUPAC NameN-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-1-(2,4,6-trifluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide
SMILESCCCC(NC(=O)N1CCCc2c1cnn2-c1c(F)cc(F)cc1F)c1ccnc(S(C)(=O)=O)c1
InChIInChI=1S/C23H24F3N5O3S/c1-3-5-18(14-7-8-27-21(10-14)35(2,33)34)29-23(32)30-9-4-6-19-20(30)13-28-31(19)22-16(25)11-15(24)12-17(22)26/h7-8,10-13,18H,3-6,9H2,1-2H3,(H,29,32)
InChIKeyGTJOXUPGRXMFEQ-UHFFFAOYSA-N
XLogP4.09
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-1-(2,4,6-trifluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide?
The IUPAC name of N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-1-(2,4,6-trifluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide (CID 76524910) is N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-1-(2,4,6-trifluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide.
What is the SMILES notation for N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-1-(2,4,6-trifluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide?
The canonical SMILES for N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-1-(2,4,6-trifluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide is CCCC(NC(=O)N1CCCc2c1cnn2-c1c(F)cc(F)cc1F)c1ccnc(S(C)(=O)=O)c1.
What is the InChIKey of N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-1-(2,4,6-trifluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide?
The InChIKey is GTJOXUPGRXMFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O3S/c1-3-5-18(14-7-8-27-21(10-14)35(2,33)34)29-23(32)30-9-4-6-19-20(30)13-28-31(19)22-16(25)11-15(24)12-17(22)26/h7-8,10-13,18H,3-6,9H2,1-2H3,(H,29,32).
What are the key properties of N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-1-(2,4,6-trifluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide?
N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-1-(2,4,6-trifluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide has a molecular weight of 507.54 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-1-(2,4,6-trifluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide is sourced from PubChem (CID 76524910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).