1-(difluoromethyl)-5-methyl-N-[2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]pyrazole-4-sulfonamide

C21H21F2N5O2S — CID 46354877

IUPAC1-(difluoromethyl)-5-methyl-N-[2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]pyrazole-4-sulfonamide
SMILESCc1c(S(=O)(=O)NCC(c2cccnc2)c2cn(C)c3ccccc23)cnn1C(F)F
InChIInChI=1S/C21H21F2N5O2S/c1-14-20(12-25-28(14)21(22)23)31(29,30)26-11-17(15-6-5-9-24-10-15)18-13-27(2)19-8-4-3-7-16(18)19/h3-10,12-13,17,21,26H,11H2,1-2H3
InChIKeyQPLHPUGTDAHVRK-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.58
Rot. Bonds7

About 1-(difluoromethyl)-5-methyl-N-[2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]pyrazole-4-sulfonamide

1-(difluoromethyl)-5-methyl-N-[2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]pyrazole-4-sulfonamide (PubChem CID 46354877) has the molecular formula C21H21F2N5O2S and a molecular weight of 445.50 g/mol. Its IUPAC name is 1-(difluoromethyl)-5-methyl-N-[2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-(difluoromethyl)-5-methyl-N-[2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]pyrazole-4-sulfonamide
PubChem CID46354877
Molecular FormulaC21H21F2N5O2S
Molecular Weight445.50 g/mol
Exact Mass445.14
IUPAC Name1-(difluoromethyl)-5-methyl-N-[2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]pyrazole-4-sulfonamide
SMILESCc1c(S(=O)(=O)NCC(c2cccnc2)c2cn(C)c3ccccc23)cnn1C(F)F
InChIInChI=1S/C21H21F2N5O2S/c1-14-20(12-25-28(14)21(22)23)31(29,30)26-11-17(15-6-5-9-24-10-15)18-13-27(2)19-8-4-3-7-16(18)19/h3-10,12-13,17,21,26H,11H2,1-2H3
InChIKeyQPLHPUGTDAHVRK-UHFFFAOYSA-N
XLogP3.58
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-Fluoro-benzenesulfonyl)-3-(1-methyl-pyrrolidin-3-yl)-1H-indole
CID 9924959
4-[3-(1-Methyl-pyrrolidin-3-yl)-indole-1-sulfonyl]-phenylamine
CID 10291754
US9974785, Example 2
CID 118654422
US9974785, Example 5
CID 118654426
1-(3-Fluorophenyl)sulfonyl-3-methyl-4-piperazin-1-ylindole
CID 168285508
4-[3-(1H-indol-3-yl)-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 9866143
1-(3,4-Difluoro-benzenesulfonyl)-3-piperidin-3-yl-1H-indole
CID 10177537
3-Piperidin-3-yl-1-(4-trifluoromethyl-benzenesulfonyl)-1H-indole
CID 10272846
1-cyclopentyl-N-[(2S)-1-[[1-(4-fluorophenyl)indazol-4-yl]amino]propan-2-yl]-3,5-dimethylpyrazole-4-sulfonamide
CID 16665449
6-(3-cyano-1-cyclobutyl-6-methyl-pyrrolo[3,2-c]pyridin-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 49782679
1-cyclopentyl-N-[(2S)-1-[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]propan-2-yl]-3,5-dimethylpyrazole-4-sulfonamide
CID 57690900
1-(Cyclohexylmethyl)-2-methyl-5-[1-(1-piperidinylsulfonyl)-1H-indol-3-yl]-1H-pyrrole-3-sulfonamide
CID 66562432

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-5-methyl-N-[2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]pyrazole-4-sulfonamide?
The IUPAC name of 1-(difluoromethyl)-5-methyl-N-[2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]pyrazole-4-sulfonamide (CID 46354877) is 1-(difluoromethyl)-5-methyl-N-[2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-(difluoromethyl)-5-methyl-N-[2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-(difluoromethyl)-5-methyl-N-[2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]pyrazole-4-sulfonamide is Cc1c(S(=O)(=O)NCC(c2cccnc2)c2cn(C)c3ccccc23)cnn1C(F)F.
What is the InChIKey of 1-(difluoromethyl)-5-methyl-N-[2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]pyrazole-4-sulfonamide?
The InChIKey is QPLHPUGTDAHVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O2S/c1-14-20(12-25-28(14)21(22)23)31(29,30)26-11-17(15-6-5-9-24-10-15)18-13-27(2)19-8-4-3-7-16(18)19/h3-10,12-13,17,21,26H,11H2,1-2H3.
What are the key properties of 1-(difluoromethyl)-5-methyl-N-[2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]pyrazole-4-sulfonamide?
1-(difluoromethyl)-5-methyl-N-[2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]pyrazole-4-sulfonamide has a molecular weight of 445.50 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-5-methyl-N-[2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 46354877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).