[1-[3-[bis[(4-methoxyphenyl)methyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-5-(3-fluorophenyl)pyrrolidin-3-yl] methanesulfonate

C35H35FN4O6S — CID 88921512

IUPAC[1-[3-[bis[(4-methoxyphenyl)methyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-5-(3-fluorophenyl)pyrrolidin-3-yl] methanesulfonate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)C(=O)c2cnn3ccc(N4CC(OS(C)(=O)=O)CC4c4cccc(F)c4)cc23)cc1
InChIInChI=1S/C35H35FN4O6S/c1-44-29-11-7-24(8-12-29)21-38(22-25-9-13-30(45-2)14-10-25)35(41)32-20-37-40-16-15-28(18-34(32)40)39-23-31(46-47(3,42)43)19-33(39)26-5-4-6-27(36)17-26/h4-18,20,31,33H,19,21-23H2,1-3H3
InChIKeyFGFSTPQLSVTFTI-UHFFFAOYSA-N
MW658.75 g/mol
LogP5.63
Rot. Bonds11

About [1-[3-[bis[(4-methoxyphenyl)methyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-5-(3-fluorophenyl)pyrrolidin-3-yl] methanesulfonate

[1-[3-[bis[(4-methoxyphenyl)methyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-5-(3-fluorophenyl)pyrrolidin-3-yl] methanesulfonate (PubChem CID 88921512) has the molecular formula C35H35FN4O6S and a molecular weight of 658.75 g/mol. Its IUPAC name is [1-[3-[bis[(4-methoxyphenyl)methyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-5-(3-fluorophenyl)pyrrolidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[1-[3-[bis[(4-methoxyphenyl)methyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-5-(3-fluorophenyl)pyrrolidin-3-yl] methanesulfonate
PubChem CID88921512
Molecular FormulaC35H35FN4O6S
Molecular Weight658.75 g/mol
Exact Mass658.23
IUPAC Name[1-[3-[bis[(4-methoxyphenyl)methyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-5-(3-fluorophenyl)pyrrolidin-3-yl] methanesulfonate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)C(=O)c2cnn3ccc(N4CC(OS(C)(=O)=O)CC4c4cccc(F)c4)cc23)cc1
InChIInChI=1S/C35H35FN4O6S/c1-44-29-11-7-24(8-12-29)21-38(22-25-9-13-30(45-2)14-10-25)35(41)32-20-37-40-16-15-28(18-34(32)40)39-23-31(46-47(3,42)43)19-33(39)26-5-4-6-27(36)17-26/h4-18,20,31,33H,19,21-23H2,1-3H3
InChIKeyFGFSTPQLSVTFTI-UHFFFAOYSA-N
XLogP5.63
TPSA102.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.75
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[bis[(4-methoxyphenyl)methyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-5-(3-fluorophenyl)pyrrolidin-3-yl] methanesulfonate?
The IUPAC name of [1-[3-[bis[(4-methoxyphenyl)methyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-5-(3-fluorophenyl)pyrrolidin-3-yl] methanesulfonate (CID 88921512) is [1-[3-[bis[(4-methoxyphenyl)methyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-5-(3-fluorophenyl)pyrrolidin-3-yl] methanesulfonate.
What is the SMILES notation for [1-[3-[bis[(4-methoxyphenyl)methyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-5-(3-fluorophenyl)pyrrolidin-3-yl] methanesulfonate?
The canonical SMILES for [1-[3-[bis[(4-methoxyphenyl)methyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-5-(3-fluorophenyl)pyrrolidin-3-yl] methanesulfonate is COc1ccc(CN(Cc2ccc(OC)cc2)C(=O)c2cnn3ccc(N4CC(OS(C)(=O)=O)CC4c4cccc(F)c4)cc23)cc1.
What is the InChIKey of [1-[3-[bis[(4-methoxyphenyl)methyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-5-(3-fluorophenyl)pyrrolidin-3-yl] methanesulfonate?
The InChIKey is FGFSTPQLSVTFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN4O6S/c1-44-29-11-7-24(8-12-29)21-38(22-25-9-13-30(45-2)14-10-25)35(41)32-20-37-40-16-15-28(18-34(32)40)39-23-31(46-47(3,42)43)19-33(39)26-5-4-6-27(36)17-26/h4-18,20,31,33H,19,21-23H2,1-3H3.
What are the key properties of [1-[3-[bis[(4-methoxyphenyl)methyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-5-(3-fluorophenyl)pyrrolidin-3-yl] methanesulfonate?
[1-[3-[bis[(4-methoxyphenyl)methyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-5-(3-fluorophenyl)pyrrolidin-3-yl] methanesulfonate has a molecular weight of 658.75 g/mol, XLogP of 5.63, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[bis[(4-methoxyphenyl)methyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-5-(3-fluorophenyl)pyrrolidin-3-yl] methanesulfonate is sourced from PubChem (CID 88921512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).