N-tert-butylsulfonyl-5-[(2R)-2-[2-fluoro-5-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide

C25H31FN4O5S — CID 71599096

IUPACN-tert-butylsulfonyl-5-[(2R)-2-[2-fluoro-5-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
SMILESCOCCOc1ccc(F)c([C@H]2CCCN2c2ccn3ncc(C(=O)NS(=O)(=O)C(C)(C)C)c3c2)c1
InChIInChI=1S/C25H31FN4O5S/c1-25(2,3)36(32,33)28-24(31)20-16-27-30-11-9-17(14-23(20)30)29-10-5-6-22(29)19-15-18(7-8-21(19)26)35-13-12-34-4/h7-9,11,14-16,22H,5-6,10,12-13H2,1-4H3,(H,28,31)/t22-/m1/s1
InChIKeyYEJGKRQRYTVUNR-JOCHJYFZSA-N
MW518.61 g/mol
LogP3.70
Rot. Bonds8

About N-tert-butylsulfonyl-5-[(2R)-2-[2-fluoro-5-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide

N-tert-butylsulfonyl-5-[(2R)-2-[2-fluoro-5-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide (PubChem CID 71599096) has the molecular formula C25H31FN4O5S and a molecular weight of 518.61 g/mol. Its IUPAC name is N-tert-butylsulfonyl-5-[(2R)-2-[2-fluoro-5-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-tert-butylsulfonyl-5-[(2R)-2-[2-fluoro-5-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
PubChem CID71599096
Molecular FormulaC25H31FN4O5S
Molecular Weight518.61 g/mol
Exact Mass518.20
IUPAC NameN-tert-butylsulfonyl-5-[(2R)-2-[2-fluoro-5-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
SMILESCOCCOc1ccc(F)c([C@H]2CCCN2c2ccn3ncc(C(=O)NS(=O)(=O)C(C)(C)C)c3c2)c1
InChIInChI=1S/C25H31FN4O5S/c1-25(2,3)36(32,33)28-24(31)20-16-27-30-11-9-17(14-23(20)30)29-10-5-6-22(29)19-15-18(7-8-21(19)26)35-13-12-34-4/h7-9,11,14-16,22H,5-6,10,12-13H2,1-4H3,(H,28,31)/t22-/m1/s1
InChIKeyYEJGKRQRYTVUNR-JOCHJYFZSA-N
XLogP3.70
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfonyl-5-[(2R)-2-[2-fluoro-5-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide?
The IUPAC name of N-tert-butylsulfonyl-5-[(2R)-2-[2-fluoro-5-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide (CID 71599096) is N-tert-butylsulfonyl-5-[(2R)-2-[2-fluoro-5-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide.
What is the SMILES notation for N-tert-butylsulfonyl-5-[(2R)-2-[2-fluoro-5-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide?
The canonical SMILES for N-tert-butylsulfonyl-5-[(2R)-2-[2-fluoro-5-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide is COCCOc1ccc(F)c([C@H]2CCCN2c2ccn3ncc(C(=O)NS(=O)(=O)C(C)(C)C)c3c2)c1.
What is the InChIKey of N-tert-butylsulfonyl-5-[(2R)-2-[2-fluoro-5-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide?
The InChIKey is YEJGKRQRYTVUNR-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H31FN4O5S/c1-25(2,3)36(32,33)28-24(31)20-16-27-30-11-9-17(14-23(20)30)29-10-5-6-22(29)19-15-18(7-8-21(19)26)35-13-12-34-4/h7-9,11,14-16,22H,5-6,10,12-13H2,1-4H3,(H,28,31)/t22-/m1/s1.
What are the key properties of N-tert-butylsulfonyl-5-[(2R)-2-[2-fluoro-5-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide?
N-tert-butylsulfonyl-5-[(2R)-2-[2-fluoro-5-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide has a molecular weight of 518.61 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfonyl-5-[(2R)-2-[2-fluoro-5-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide is sourced from PubChem (CID 71599096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).