N'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-N-(3,3,3-trifluoropropyl)oxamide

C24H22F3N5O2 — CID 164573414

IUPACN'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-N-(3,3,3-trifluoropropyl)oxamide
SMILESCCc1ccc(-n2cc(-c3ccc4[nH]cc(NC(=O)C(=O)NCCC(F)(F)F)c4c3)cn2)cc1
InChIInChI=1S/C24H22F3N5O2/c1-2-15-3-6-18(7-4-15)32-14-17(12-30-32)16-5-8-20-19(11-16)21(13-29-20)31-23(34)22(33)28-10-9-24(25,26)27/h3-8,11-14,29H,2,9-10H2,1H3,(H,28,33)(H,31,34)
InChIKeyWGCPHAYSEYHHBG-UHFFFAOYSA-N
MW469.47 g/mol
LogP4.59
Rot. Bonds6

About N'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-N-(3,3,3-trifluoropropyl)oxamide

N'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-N-(3,3,3-trifluoropropyl)oxamide (PubChem CID 164573414) has the molecular formula C24H22F3N5O2 and a molecular weight of 469.47 g/mol. Its IUPAC name is N'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-N-(3,3,3-trifluoropropyl)oxamide.

Molecular Properties

Compound NameN'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-N-(3,3,3-trifluoropropyl)oxamide
PubChem CID164573414
Molecular FormulaC24H22F3N5O2
Molecular Weight469.47 g/mol
Exact Mass469.17
IUPAC NameN'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-N-(3,3,3-trifluoropropyl)oxamide
SMILESCCc1ccc(-n2cc(-c3ccc4[nH]cc(NC(=O)C(=O)NCCC(F)(F)F)c4c3)cn2)cc1
InChIInChI=1S/C24H22F3N5O2/c1-2-15-3-6-18(7-4-15)32-14-17(12-30-32)16-5-8-20-19(11-16)21(13-29-20)31-23(34)22(33)28-10-9-24(25,26)27/h3-8,11-14,29H,2,9-10H2,1H3,(H,28,33)(H,31,34)
InChIKeyWGCPHAYSEYHHBG-UHFFFAOYSA-N
XLogP4.59
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-N-(3,3,3-trifluoropropyl)oxamide?
The IUPAC name of N'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-N-(3,3,3-trifluoropropyl)oxamide (CID 164573414) is N'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-N-(3,3,3-trifluoropropyl)oxamide.
What is the SMILES notation for N'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-N-(3,3,3-trifluoropropyl)oxamide?
The canonical SMILES for N'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-N-(3,3,3-trifluoropropyl)oxamide is CCc1ccc(-n2cc(-c3ccc4[nH]cc(NC(=O)C(=O)NCCC(F)(F)F)c4c3)cn2)cc1.
What is the InChIKey of N'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-N-(3,3,3-trifluoropropyl)oxamide?
The InChIKey is WGCPHAYSEYHHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O2/c1-2-15-3-6-18(7-4-15)32-14-17(12-30-32)16-5-8-20-19(11-16)21(13-29-20)31-23(34)22(33)28-10-9-24(25,26)27/h3-8,11-14,29H,2,9-10H2,1H3,(H,28,33)(H,31,34).
What are the key properties of N'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-N-(3,3,3-trifluoropropyl)oxamide?
N'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-N-(3,3,3-trifluoropropyl)oxamide has a molecular weight of 469.47 g/mol, XLogP of 4.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-N-(3,3,3-trifluoropropyl)oxamide is sourced from PubChem (CID 164573414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).