N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide

C21H23FN4O3S2 — CID 55592481

IUPACN-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
SMILESCc1c(C(C)NC(=O)c2sccc2S(=O)(=O)N2CCCC2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C21H23FN4O3S2/c1-14(18-13-23-26(15(18)2)17-7-5-16(22)6-8-17)24-21(27)20-19(9-12-30-20)31(28,29)25-10-3-4-11-25/h5-9,12-14H,3-4,10-11H2,1-2H3,(H,24,27)
InChIKeyVPBAXRWBVOTDAM-UHFFFAOYSA-N
MW462.57 g/mol
LogP3.66
Rot. Bonds6

About N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide

N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide (PubChem CID 55592481) has the molecular formula C21H23FN4O3S2 and a molecular weight of 462.57 g/mol. Its IUPAC name is N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
PubChem CID55592481
Molecular FormulaC21H23FN4O3S2
Molecular Weight462.57 g/mol
Exact Mass462.12
IUPAC NameN-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
SMILESCc1c(C(C)NC(=O)c2sccc2S(=O)(=O)N2CCCC2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C21H23FN4O3S2/c1-14(18-13-23-26(15(18)2)17-7-5-16(22)6-8-17)24-21(27)20-19(9-12-30-20)31(28,29)25-10-3-4-11-25/h5-9,12-14H,3-4,10-11H2,1-2H3,(H,24,27)
InChIKeyVPBAXRWBVOTDAM-UHFFFAOYSA-N
XLogP3.66
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-thiophenecarboxamide
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(E)-2-(5-chlorothiophen-2-yl)-N-[1-[4-[3-[(dimethylamino)methyl]pyrazol-1-yl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]prop-1-ene-1-sulfonamide
CID 44456388
N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-thiophenecarboxamide
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US10889564, Example 19
CID 129127252
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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide?
The IUPAC name of N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide (CID 55592481) is N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide.
What is the SMILES notation for N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide?
The canonical SMILES for N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide is Cc1c(C(C)NC(=O)c2sccc2S(=O)(=O)N2CCCC2)cnn1-c1ccc(F)cc1.
What is the InChIKey of N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide?
The InChIKey is VPBAXRWBVOTDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3S2/c1-14(18-13-23-26(15(18)2)17-7-5-16(22)6-8-17)24-21(27)20-19(9-12-30-20)31(28,29)25-10-3-4-11-25/h5-9,12-14H,3-4,10-11H2,1-2H3,(H,24,27).
What are the key properties of N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide?
N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide has a molecular weight of 462.57 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide is sourced from PubChem (CID 55592481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).