N-(2,2-difluoroethyl)-N'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]oxamide

C23H21F2N5O2 — CID 164573400

IUPACN-(2,2-difluoroethyl)-N'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]oxamide
SMILESCCc1ccc(-n2cc(-c3ccc4[nH]cc(NC(=O)C(=O)NCC(F)F)c4c3)cn2)cc1
InChIInChI=1S/C23H21F2N5O2/c1-2-14-3-6-17(7-4-14)30-13-16(10-28-30)15-5-8-19-18(9-15)20(11-26-19)29-23(32)22(31)27-12-21(24)25/h3-11,13,21,26H,2,12H2,1H3,(H,27,31)(H,29,32)
InChIKeyGTTLQYAQILKATC-UHFFFAOYSA-N
MW437.45 g/mol
LogP3.90
Rot. Bonds6

About N-(2,2-difluoroethyl)-N'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]oxamide

N-(2,2-difluoroethyl)-N'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]oxamide (PubChem CID 164573400) has the molecular formula C23H21F2N5O2 and a molecular weight of 437.45 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-N'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]oxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-N'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]oxamide
PubChem CID164573400
Molecular FormulaC23H21F2N5O2
Molecular Weight437.45 g/mol
Exact Mass437.17
IUPAC NameN-(2,2-difluoroethyl)-N'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]oxamide
SMILESCCc1ccc(-n2cc(-c3ccc4[nH]cc(NC(=O)C(=O)NCC(F)F)c4c3)cn2)cc1
InChIInChI=1S/C23H21F2N5O2/c1-2-14-3-6-17(7-4-14)30-13-16(10-28-30)15-5-8-19-18(9-15)20(11-26-19)29-23(32)22(31)27-12-21(24)25/h3-11,13,21,26H,2,12H2,1H3,(H,27,31)(H,29,32)
InChIKeyGTTLQYAQILKATC-UHFFFAOYSA-N
XLogP3.90
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.90
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-(2,2-difluoroethyl)-N'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]oxamide?
The IUPAC name of N-(2,2-difluoroethyl)-N'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]oxamide (CID 164573400) is N-(2,2-difluoroethyl)-N'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]oxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-N'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]oxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-N'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]oxamide is CCc1ccc(-n2cc(-c3ccc4[nH]cc(NC(=O)C(=O)NCC(F)F)c4c3)cn2)cc1.
What is the InChIKey of N-(2,2-difluoroethyl)-N'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]oxamide?
The InChIKey is GTTLQYAQILKATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O2/c1-2-14-3-6-17(7-4-14)30-13-16(10-28-30)15-5-8-19-18(9-15)20(11-26-19)29-23(32)22(31)27-12-21(24)25/h3-11,13,21,26H,2,12H2,1H3,(H,27,31)(H,29,32).
What are the key properties of N-(2,2-difluoroethyl)-N'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]oxamide?
N-(2,2-difluoroethyl)-N'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]oxamide has a molecular weight of 437.45 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-N'-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]oxamide is sourced from PubChem (CID 164573400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).