N-tert-butylsulfonyl-5-[2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide

C25H29FN4O5S — CID 134562130

IUPACN-tert-butylsulfonyl-5-[2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
SMILESCC(C)(C)S(=O)(=O)NC(=O)c1cnn2ccc(N3CCCC3c3cc(F)c4c(c3)OCCCO4)cc12
InChIInChI=1S/C25H29FN4O5S/c1-25(2,3)36(32,33)28-24(31)18-15-27-30-9-7-17(14-21(18)30)29-8-4-6-20(29)16-12-19(26)23-22(13-16)34-10-5-11-35-23/h7,9,12-15,20H,4-6,8,10-11H2,1-3H3,(H,28,31)
InChIKeyURUDIRLFAOLTDH-UHFFFAOYSA-N
MW516.60 g/mol
LogP3.83
Rot. Bonds4

About N-tert-butylsulfonyl-5-[2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide

N-tert-butylsulfonyl-5-[2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide (PubChem CID 134562130) has the molecular formula C25H29FN4O5S and a molecular weight of 516.60 g/mol. Its IUPAC name is N-tert-butylsulfonyl-5-[2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-tert-butylsulfonyl-5-[2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
PubChem CID134562130
Molecular FormulaC25H29FN4O5S
Molecular Weight516.60 g/mol
Exact Mass516.18
IUPAC NameN-tert-butylsulfonyl-5-[2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
SMILESCC(C)(C)S(=O)(=O)NC(=O)c1cnn2ccc(N3CCCC3c3cc(F)c4c(c3)OCCCO4)cc12
InChIInChI=1S/C25H29FN4O5S/c1-25(2,3)36(32,33)28-24(31)18-15-27-30-9-7-17(14-21(18)30)29-8-4-6-20(29)16-12-19(26)23-22(13-16)34-10-5-11-35-23/h7,9,12-15,20H,4-6,8,10-11H2,1-3H3,(H,28,31)
InChIKeyURUDIRLFAOLTDH-UHFFFAOYSA-N
XLogP3.83
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfonyl-5-[2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide?
The IUPAC name of N-tert-butylsulfonyl-5-[2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide (CID 134562130) is N-tert-butylsulfonyl-5-[2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide.
What is the SMILES notation for N-tert-butylsulfonyl-5-[2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide?
The canonical SMILES for N-tert-butylsulfonyl-5-[2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide is CC(C)(C)S(=O)(=O)NC(=O)c1cnn2ccc(N3CCCC3c3cc(F)c4c(c3)OCCCO4)cc12.
What is the InChIKey of N-tert-butylsulfonyl-5-[2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide?
The InChIKey is URUDIRLFAOLTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O5S/c1-25(2,3)36(32,33)28-24(31)18-15-27-30-9-7-17(14-21(18)30)29-8-4-6-20(29)16-12-19(26)23-22(13-16)34-10-5-11-35-23/h7,9,12-15,20H,4-6,8,10-11H2,1-3H3,(H,28,31).
What are the key properties of N-tert-butylsulfonyl-5-[2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide?
N-tert-butylsulfonyl-5-[2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide has a molecular weight of 516.60 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfonyl-5-[2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide is sourced from PubChem (CID 134562130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).