3-(4-fluorophenyl)-1-methyl-N-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrazole-5-carboxamide

C20H22FN5O3S2 — CID 90532829

IUPAC3-(4-fluorophenyl)-1-methyl-N-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrazole-5-carboxamide
SMILESCC(C)S(=O)(=O)N1CCc2nc(NC(=O)c3cc(-c4ccc(F)cc4)nn3C)sc2C1
InChIInChI=1S/C20H22FN5O3S2/c1-12(2)31(28,29)26-9-8-15-18(11-26)30-20(22-15)23-19(27)17-10-16(24-25(17)3)13-4-6-14(21)7-5-13/h4-7,10,12H,8-9,11H2,1-3H3,(H,22,23,27)
InChIKeyLNOTVVLAHRNOAW-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.03
Rot. Bonds5

About 3-(4-fluorophenyl)-1-methyl-N-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrazole-5-carboxamide

3-(4-fluorophenyl)-1-methyl-N-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrazole-5-carboxamide (PubChem CID 90532829) has the molecular formula C20H22FN5O3S2 and a molecular weight of 463.56 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-methyl-N-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-methyl-N-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrazole-5-carboxamide
PubChem CID90532829
Molecular FormulaC20H22FN5O3S2
Molecular Weight463.56 g/mol
Exact Mass463.11
IUPAC Name3-(4-fluorophenyl)-1-methyl-N-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrazole-5-carboxamide
SMILESCC(C)S(=O)(=O)N1CCc2nc(NC(=O)c3cc(-c4ccc(F)cc4)nn3C)sc2C1
InChIInChI=1S/C20H22FN5O3S2/c1-12(2)31(28,29)26-9-8-15-18(11-26)30-20(22-15)23-19(27)17-10-16(24-25(17)3)13-4-6-14(21)7-5-13/h4-7,10,12H,8-9,11H2,1-3H3,(H,22,23,27)
InChIKeyLNOTVVLAHRNOAW-UHFFFAOYSA-N
XLogP3.03
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(4-fluorophenyl)-1-methyl-N-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-methyl-N-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-1-methyl-N-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrazole-5-carboxamide (CID 90532829) is 3-(4-fluorophenyl)-1-methyl-N-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-1-methyl-N-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-1-methyl-N-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrazole-5-carboxamide is CC(C)S(=O)(=O)N1CCc2nc(NC(=O)c3cc(-c4ccc(F)cc4)nn3C)sc2C1.
What is the InChIKey of 3-(4-fluorophenyl)-1-methyl-N-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrazole-5-carboxamide?
The InChIKey is LNOTVVLAHRNOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O3S2/c1-12(2)31(28,29)26-9-8-15-18(11-26)30-20(22-15)23-19(27)17-10-16(24-25(17)3)13-4-6-14(21)7-5-13/h4-7,10,12H,8-9,11H2,1-3H3,(H,22,23,27).
What are the key properties of 3-(4-fluorophenyl)-1-methyl-N-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrazole-5-carboxamide?
3-(4-fluorophenyl)-1-methyl-N-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrazole-5-carboxamide has a molecular weight of 463.56 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-methyl-N-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrazole-5-carboxamide is sourced from PubChem (CID 90532829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).