sodium tert-butylsulfonyl-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]azanide

C22H22F3N4NaO3S — CID 140675019

IUPACsodium tert-butylsulfonyl-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]azanide
SMILESCC(C)(C)S(=O)(=O)[N-]C(=O)c1cnn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)ccc3F)cc12.[Na+]
InChIInChI=1S/C22H23F3N4O3S.Na/c1-22(2,3)33(31,32)27-21(30)17-11-26-29-7-6-15(10-20(17)29)28-12-14(24)9-19(28)16-8-13(23)4-5-18(16)25;/h4-8,10-11,14,19H,9,12H2,1-3H3,(H,27,30);/q;+1/p-1/t14-,19+;/m0./s1
InChIKeyILAQROQVKANYSL-OWRLQCHVSA-M
MW502.49 g/mol
LogP1.55
Rot. Bonds4

About sodium tert-butylsulfonyl-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]azanide

sodium tert-butylsulfonyl-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]azanide (PubChem CID 140675019) has the molecular formula C22H22F3N4NaO3S and a molecular weight of 502.49 g/mol. Its IUPAC name is sodium tert-butylsulfonyl-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]azanide.

Molecular Properties

Compound Namesodium tert-butylsulfonyl-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]azanide
PubChem CID140675019
Molecular FormulaC22H22F3N4NaO3S
Molecular Weight502.49 g/mol
Exact Mass502.13
IUPAC Namesodium tert-butylsulfonyl-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]azanide
SMILESCC(C)(C)S(=O)(=O)[N-]C(=O)c1cnn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)ccc3F)cc12.[Na+]
InChIInChI=1S/C22H23F3N4O3S.Na/c1-22(2,3)33(31,32)27-21(30)17-11-26-29-7-6-15(10-20(17)29)28-12-14(24)9-19(28)16-8-13(23)4-5-18(16)25;/h4-8,10-11,14,19H,9,12H2,1-3H3,(H,27,30);/q;+1/p-1/t14-,19+;/m0./s1
InChIKeyILAQROQVKANYSL-OWRLQCHVSA-M
XLogP1.55
TPSA85.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-(dimethylsulfamoyl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 71599349
1-[5-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]ethanone
CID 130433803
N-tert-butyl-5-[4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 72672980
ethyl 5-[(4S)-2-(2,5-difluorophenyl)-4-propan-2-ylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate
CID 130440418
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-propylsulfonylpyrazolo[1,5-a]pyridine-3-carboxamide
CID 78128026
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-[ethyl(methyl)sulfamoyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 78127779
N-tert-butylsulfonyl-5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 71598812
5-[(2R)-4-fluoro-2-[5-fluoro-2-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]-3-methylpyrazolo[1,5-a]pyridine
CID 134570099
ethyl 5-[(2R,4S)-4-fluoro-2-(3-fluoro-5-isocyanophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate
CID 123700192
N-tert-butylsulfonyl-5-[(2R)-2-[5-fluoro-2-(4-fluorophenyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 71598903
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylic acid;ethyl 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate
CID 158005063
[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 78127733

Frequently Asked Questions

What is the IUPAC name of sodium tert-butylsulfonyl-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]azanide?
The IUPAC name of sodium tert-butylsulfonyl-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]azanide (CID 140675019) is sodium tert-butylsulfonyl-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]azanide.
What is the SMILES notation for sodium tert-butylsulfonyl-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]azanide?
The canonical SMILES for sodium tert-butylsulfonyl-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]azanide is CC(C)(C)S(=O)(=O)[N-]C(=O)c1cnn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)ccc3F)cc12.[Na+].
What is the InChIKey of sodium tert-butylsulfonyl-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]azanide?
The InChIKey is ILAQROQVKANYSL-OWRLQCHVSA-M. The full InChI is InChI=1S/C22H23F3N4O3S.Na/c1-22(2,3)33(31,32)27-21(30)17-11-26-29-7-6-15(10-20(17)29)28-12-14(24)9-19(28)16-8-13(23)4-5-18(16)25;/h4-8,10-11,14,19H,9,12H2,1-3H3,(H,27,30);/q;+1/p-1/t14-,19+;/m0./s1.
What are the key properties of sodium tert-butylsulfonyl-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]azanide?
sodium tert-butylsulfonyl-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]azanide has a molecular weight of 502.49 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium tert-butylsulfonyl-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]azanide is sourced from PubChem (CID 140675019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).