N-tert-butylsulfonyl-5-[(2R,4S)-2-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide

C25H29FN4O5S — CID 134569998

IUPACN-tert-butylsulfonyl-5-[(2R,4S)-2-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
SMILESC[C@H]1C[C@H](c2cc(F)cc3c2OCCO3)N(c2ccn3ncc(C(=O)NS(=O)(=O)C(C)(C)C)c3c2)C1
InChIInChI=1S/C25H29FN4O5S/c1-15-9-20(18-10-16(26)11-22-23(18)35-8-7-34-22)29(14-15)17-5-6-30-21(12-17)19(13-27-30)24(31)28-36(32,33)25(2,3)4/h5-6,10-13,15,20H,7-9,14H2,1-4H3,(H,28,31)/t15-,20+/m0/s1
InChIKeyFHEQYYRSOAIIHB-MGPUTAFESA-N
MW516.60 g/mol
LogP3.69
Rot. Bonds4

About N-tert-butylsulfonyl-5-[(2R,4S)-2-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide

N-tert-butylsulfonyl-5-[(2R,4S)-2-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide (PubChem CID 134569998) has the molecular formula C25H29FN4O5S and a molecular weight of 516.60 g/mol. Its IUPAC name is N-tert-butylsulfonyl-5-[(2R,4S)-2-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-tert-butylsulfonyl-5-[(2R,4S)-2-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
PubChem CID134569998
Molecular FormulaC25H29FN4O5S
Molecular Weight516.60 g/mol
Exact Mass516.18
IUPAC NameN-tert-butylsulfonyl-5-[(2R,4S)-2-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
SMILESC[C@H]1C[C@H](c2cc(F)cc3c2OCCO3)N(c2ccn3ncc(C(=O)NS(=O)(=O)C(C)(C)C)c3c2)C1
InChIInChI=1S/C25H29FN4O5S/c1-15-9-20(18-10-16(26)11-22-23(18)35-8-7-34-22)29(14-15)17-5-6-30-21(12-17)19(13-27-30)24(31)28-36(32,33)25(2,3)4/h5-6,10-13,15,20H,7-9,14H2,1-4H3,(H,28,31)/t15-,20+/m0/s1
InChIKeyFHEQYYRSOAIIHB-MGPUTAFESA-N
XLogP3.69
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 ≤ 53.69
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-[(2R,4S)-2-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide?
The IUPAC name of N-tert-butylsulfonyl-5-[(2R,4S)-2-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide (CID 134569998) is N-tert-butylsulfonyl-5-[(2R,4S)-2-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide.
What is the SMILES notation for N-tert-butylsulfonyl-5-[(2R,4S)-2-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide?
The canonical SMILES for N-tert-butylsulfonyl-5-[(2R,4S)-2-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide is C[C@H]1C[C@H](c2cc(F)cc3c2OCCO3)N(c2ccn3ncc(C(=O)NS(=O)(=O)C(C)(C)C)c3c2)C1.
What is the InChIKey of N-tert-butylsulfonyl-5-[(2R,4S)-2-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide?
The InChIKey is FHEQYYRSOAIIHB-MGPUTAFESA-N. The full InChI is InChI=1S/C25H29FN4O5S/c1-15-9-20(18-10-16(26)11-22-23(18)35-8-7-34-22)29(14-15)17-5-6-30-21(12-17)19(13-27-30)24(31)28-36(32,33)25(2,3)4/h5-6,10-13,15,20H,7-9,14H2,1-4H3,(H,28,31)/t15-,20+/m0/s1.
What are the key properties of N-tert-butylsulfonyl-5-[(2R,4S)-2-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide?
N-tert-butylsulfonyl-5-[(2R,4S)-2-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide has a molecular weight of 516.60 g/mol, XLogP of 3.69, 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-[(2R,4S)-2-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide is sourced from PubChem (CID 134569998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).