N-[2-[3-[1-ethyl-3-[(3,3,3-trifluoropropylamino)methyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide

C20H26F6N4O2S — CID 11477558

IUPACN-[2-[3-[1-ethyl-3-[(3,3,3-trifluoropropylamino)methyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
SMILESCCn1nc(CNCCC(F)(F)F)cc1-c1cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c1
InChIInChI=1S/C20H26F6N4O2S/c1-4-30-17(11-16(28-30)12-27-9-8-19(21,22)23)14-6-5-7-15(10-14)18(2,3)29-33(31,32)13-20(24,25)26/h5-7,10-11,27,29H,4,8-9,12-13H2,1-3H3
InChIKeyCXVNUFSPXXFDEV-UHFFFAOYSA-N
MW500.51 g/mol
LogP4.33
Rot. Bonds10

About N-[2-[3-[1-ethyl-3-[(3,3,3-trifluoropropylamino)methyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide

N-[2-[3-[1-ethyl-3-[(3,3,3-trifluoropropylamino)methyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 11477558) has the molecular formula C20H26F6N4O2S and a molecular weight of 500.51 g/mol. Its IUPAC name is N-[2-[3-[1-ethyl-3-[(3,3,3-trifluoropropylamino)methyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-[1-ethyl-3-[(3,3,3-trifluoropropylamino)methyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
PubChem CID11477558
Molecular FormulaC20H26F6N4O2S
Molecular Weight500.51 g/mol
Exact Mass500.17
IUPAC NameN-[2-[3-[1-ethyl-3-[(3,3,3-trifluoropropylamino)methyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
SMILESCCn1nc(CNCCC(F)(F)F)cc1-c1cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c1
InChIInChI=1S/C20H26F6N4O2S/c1-4-30-17(11-16(28-30)12-27-9-8-19(21,22)23)14-6-5-7-15(10-14)18(2,3)29-33(31,32)13-20(24,25)26/h5-7,10-11,27,29H,4,8-9,12-13H2,1-3H3
InChIKeyCXVNUFSPXXFDEV-UHFFFAOYSA-N
XLogP4.33
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.51
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-5-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
CID 44555667
(1S,3R)-N-((5-(3,5-difluorophenyl)-4-methyl-1-(2-(methylsulfonyl)ethyl)-1H-pyrazol-3-yl)methyl)-3-fluorocyclopentanamine
CID 45267506
(S)-N-(5-((1-ethyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)methyl)-2,3-dihydro-1H-inden-2-yl)propane-2-sulfonamide
CID 44555671
N-[(2S)-5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
CID 53325272
US9156811, Ddd100891
CID 58561359
US9156811, Ddd86316
CID 58561381
US9656955, Example 508
CID 90406800
N-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide
CID 40779401
N-{[5-(2,5-dimethylbenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide
CID 70734867
N-{[5-(3-fluoro-5-methylbenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide
CID 70758549
N-{[5-(3-vinylbenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide
CID 70769571
1-(2,5-difluorophenyl)-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]methanesulfonamide
CID 71796840

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[1-ethyl-3-[(3,3,3-trifluoropropylamino)methyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of N-[2-[3-[1-ethyl-3-[(3,3,3-trifluoropropylamino)methyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide (CID 11477558) is N-[2-[3-[1-ethyl-3-[(3,3,3-trifluoropropylamino)methyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-[2-[3-[1-ethyl-3-[(3,3,3-trifluoropropylamino)methyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for N-[2-[3-[1-ethyl-3-[(3,3,3-trifluoropropylamino)methyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide is CCn1nc(CNCCC(F)(F)F)cc1-c1cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c1.
What is the InChIKey of N-[2-[3-[1-ethyl-3-[(3,3,3-trifluoropropylamino)methyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The InChIKey is CXVNUFSPXXFDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F6N4O2S/c1-4-30-17(11-16(28-30)12-27-9-8-19(21,22)23)14-6-5-7-15(10-14)18(2,3)29-33(31,32)13-20(24,25)26/h5-7,10-11,27,29H,4,8-9,12-13H2,1-3H3.
What are the key properties of N-[2-[3-[1-ethyl-3-[(3,3,3-trifluoropropylamino)methyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
N-[2-[3-[1-ethyl-3-[(3,3,3-trifluoropropylamino)methyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 500.51 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[1-ethyl-3-[(3,3,3-trifluoropropylamino)methyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 11477558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).