4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylic acid

C33H38ClF2N7O6S — CID 139389564

IUPAC4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
SMILESCC1(C)CC(CC(F)(F)CNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5C6(CC6)C56CC6)n4)nc3Cl)n2)CN1C(=O)O
InChIInChI=1S/C33H38ClF2N7O6S/c1-30(2)16-20(18-42(30)29(45)46)17-33(35,36)19-37-23-4-3-5-26(38-23)50(47,48)41-28(44)21-6-7-24(39-27(21)34)43-14-8-25(40-43)49-15-9-22-31(10-11-31)32(22)12-13-32/h3-8,14,20,22H,9-13,15-19H2,1-2H3,(H,37,38)(H,41,44)(H,45,46)
InChIKeyPAKBLYFMZKTORS-UHFFFAOYSA-N
MW734.23 g/mol
LogP5.61
Rot. Bonds13

About 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylic acid

4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylic acid (PubChem CID 139389564) has the molecular formula C33H38ClF2N7O6S and a molecular weight of 734.23 g/mol. Its IUPAC name is 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
PubChem CID139389564
Molecular FormulaC33H38ClF2N7O6S
Molecular Weight734.23 g/mol
Exact Mass733.23
IUPAC Name4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
SMILESCC1(C)CC(CC(F)(F)CNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5C6(CC6)C56CC6)n4)nc3Cl)n2)CN1C(=O)O
InChIInChI=1S/C33H38ClF2N7O6S/c1-30(2)16-20(18-42(30)29(45)46)17-33(35,36)19-37-23-4-3-5-26(38-23)50(47,48)41-28(44)21-6-7-24(39-27(21)34)43-14-8-25(40-43)49-15-9-22-31(10-11-31)32(22)12-13-32/h3-8,14,20,22H,9-13,15-19H2,1-2H3,(H,37,38)(H,41,44)(H,45,46)
InChIKeyPAKBLYFMZKTORS-UHFFFAOYSA-N
XLogP5.61
TPSA168.64 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.23
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
The IUPAC name of 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylic acid (CID 139389564) is 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylic acid is CC1(C)CC(CC(F)(F)CNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5C6(CC6)C56CC6)n4)nc3Cl)n2)CN1C(=O)O.
What is the InChIKey of 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
The InChIKey is PAKBLYFMZKTORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClF2N7O6S/c1-30(2)16-20(18-42(30)29(45)46)17-33(35,36)19-37-23-4-3-5-26(38-23)50(47,48)41-28(44)21-6-7-24(39-27(21)34)43-14-8-25(40-43)49-15-9-22-31(10-11-31)32(22)12-13-32/h3-8,14,20,22H,9-13,15-19H2,1-2H3,(H,37,38)(H,41,44)(H,45,46).
What are the key properties of 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylic acid has a molecular weight of 734.23 g/mol, XLogP of 5.61, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 139389564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).