3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[4,3-b]pyridine-6-carboxamide

C21H19F5N4O5S — CID 162358922

IUPAC3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[4,3-b]pyridine-6-carboxamide
SMILESCC1(NC(=O)c2cnc3c(-c4cccc(OC(F)F)c4)nn(C[C@H](O)C(F)(F)F)c3c2)CS(=O)(=O)C1
InChIInChI=1S/C21H19F5N4O5S/c1-20(9-36(33,34)10-20)28-18(32)12-6-14-17(27-7-12)16(29-30(14)8-15(31)21(24,25)26)11-3-2-4-13(5-11)35-19(22)23/h2-7,15,19,31H,8-10H2,1H3,(H,28,32)/t15-/m0/s1
InChIKeyQJGHZPWQLBYXNP-HNNXBMFYSA-N
MW534.46 g/mol
LogP2.54
Rot. Bonds7

About 3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[4,3-b]pyridine-6-carboxamide

3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[4,3-b]pyridine-6-carboxamide (PubChem CID 162358922) has the molecular formula C21H19F5N4O5S and a molecular weight of 534.46 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[4,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[4,3-b]pyridine-6-carboxamide
PubChem CID162358922
Molecular FormulaC21H19F5N4O5S
Molecular Weight534.46 g/mol
Exact Mass534.10
IUPAC Name3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[4,3-b]pyridine-6-carboxamide
SMILESCC1(NC(=O)c2cnc3c(-c4cccc(OC(F)F)c4)nn(C[C@H](O)C(F)(F)F)c3c2)CS(=O)(=O)C1
InChIInChI=1S/C21H19F5N4O5S/c1-20(9-36(33,34)10-20)28-18(32)12-6-14-17(27-7-12)16(29-30(14)8-15(31)21(24,25)26)11-3-2-4-13(5-11)35-19(22)23/h2-7,15,19,31H,8-10H2,1H3,(H,28,32)/t15-/m0/s1
InChIKeyQJGHZPWQLBYXNP-HNNXBMFYSA-N
XLogP2.54
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.46
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[4,3-b]pyridine-6-carboxamide?
The IUPAC name of 3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[4,3-b]pyridine-6-carboxamide (CID 162358922) is 3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[4,3-b]pyridine-6-carboxamide.
What is the SMILES notation for 3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[4,3-b]pyridine-6-carboxamide?
The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[4,3-b]pyridine-6-carboxamide is CC1(NC(=O)c2cnc3c(-c4cccc(OC(F)F)c4)nn(C[C@H](O)C(F)(F)F)c3c2)CS(=O)(=O)C1.
What is the InChIKey of 3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[4,3-b]pyridine-6-carboxamide?
The InChIKey is QJGHZPWQLBYXNP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H19F5N4O5S/c1-20(9-36(33,34)10-20)28-18(32)12-6-14-17(27-7-12)16(29-30(14)8-15(31)21(24,25)26)11-3-2-4-13(5-11)35-19(22)23/h2-7,15,19,31H,8-10H2,1H3,(H,28,32)/t15-/m0/s1.
What are the key properties of 3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[4,3-b]pyridine-6-carboxamide?
3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[4,3-b]pyridine-6-carboxamide has a molecular weight of 534.46 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[4,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 162358922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).