tert-butyl N-[4-[2-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]carbamate

C23H26FN5O4S — CID 169099891

IUPACtert-butyl N-[4-[2-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nn3c2CN(S(C)(=O)=O)CC3)ccn1
InChIInChI=1S/C23H26FN5O4S/c1-23(2,3)33-22(30)26-19-13-16(9-10-25-19)20-18-14-28(34(4,31)32)11-12-29(18)27-21(20)15-5-7-17(24)8-6-15/h5-10,13H,11-12,14H2,1-4H3,(H,25,26,30)
InChIKeyNKKIGCAJQLIZDT-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.87
Rot. Bonds4

About tert-butyl N-[4-[2-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]carbamate

tert-butyl N-[4-[2-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]carbamate (PubChem CID 169099891) has the molecular formula C23H26FN5O4S and a molecular weight of 487.56 g/mol. Its IUPAC name is tert-butyl N-[4-[2-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]carbamate
PubChem CID169099891
Molecular FormulaC23H26FN5O4S
Molecular Weight487.56 g/mol
Exact Mass487.17
IUPAC Nametert-butyl N-[4-[2-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nn3c2CN(S(C)(=O)=O)CC3)ccn1
InChIInChI=1S/C23H26FN5O4S/c1-23(2,3)33-22(30)26-19-13-16(9-10-25-19)20-18-14-28(34(4,31)32)11-12-29(18)27-21(20)15-5-7-17(24)8-6-15/h5-10,13H,11-12,14H2,1-4H3,(H,25,26,30)
InChIKeyNKKIGCAJQLIZDT-UHFFFAOYSA-N
XLogP3.87
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyridin-2-amine
CID 167130352
N-[4-[5-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]acetamide
CID 167130345
N-[4-[2-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-2-pyridinyl]-2-methylbutanamide
CID 129017983
N-[4-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]-2-cyclopropylacetamide
CID 167130311
N-[4-[2-(4-fluorophenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]-2-morpholin-4-ylacetamide
CID 176877371
N-[4-[2-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-2-pyridinyl]cyclobutanecarboxamide
CID 129017972
N-[4-[2-(4-fluorophenyl)-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]cyclopropanecarboxamide
CID 170327423
tert-butyl N-[4-(3-fluorophenyl)-2-pyridinyl]carbamate
CID 173186178
tert-butyl N-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-pyridinyl]carbamate
CID 23080651
(4-fluorophenyl)-[2-(4-fluorophenyl)-3-(2-methyl-4-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 167130400
1-[3-(2-amino-4-pyridinyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanethione
CID 167130627
3-(dimethylamino)-1-[2-(4-fluorophenyl)-3-[2-(trideuteriomethyl)-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
CID 172687958

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]carbamate (CID 169099891) is tert-butyl N-[4-[2-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nn3c2CN(S(C)(=O)=O)CC3)ccn1.
What is the InChIKey of tert-butyl N-[4-[2-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]carbamate?
The InChIKey is NKKIGCAJQLIZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O4S/c1-23(2,3)33-22(30)26-19-13-16(9-10-25-19)20-18-14-28(34(4,31)32)11-12-29(18)27-21(20)15-5-7-17(24)8-6-15/h5-10,13H,11-12,14H2,1-4H3,(H,25,26,30).
What are the key properties of tert-butyl N-[4-[2-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]carbamate?
tert-butyl N-[4-[2-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]carbamate has a molecular weight of 487.56 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 169099891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).