N'-(6-amino-5-methyl-3-pyridinyl)-N-[(2S,3R)-5-(4-fluorophenyl)-2-methyl-3-(trifluoromethoxy)pentyl]oxamide

C21H24F4N4O3 — CID 164750321

IUPACN'-(6-amino-5-methyl-3-pyridinyl)-N-[(2S,3R)-5-(4-fluorophenyl)-2-methyl-3-(trifluoromethoxy)pentyl]oxamide
SMILESCc1cc(NC(=O)C(=O)NC[C@H](C)[C@@H](CCc2ccc(F)cc2)OC(F)(F)F)cnc1N
InChIInChI=1S/C21H24F4N4O3/c1-12-9-16(11-27-18(12)26)29-20(31)19(30)28-10-13(2)17(32-21(23,24)25)8-5-14-3-6-15(22)7-4-14/h3-4,6-7,9,11,13,17H,5,8,10H2,1-2H3,(H2,26,27)(H,28,30)(H,29,31)/t13-,17+/m0/s1
InChIKeyHCVRBQWAOSVBAR-SUMWQHHRSA-N
MW456.44 g/mol
LogP3.34
Rot. Bonds8

About N'-(6-amino-5-methyl-3-pyridinyl)-N-[(2S,3R)-5-(4-fluorophenyl)-2-methyl-3-(trifluoromethoxy)pentyl]oxamide

N'-(6-amino-5-methyl-3-pyridinyl)-N-[(2S,3R)-5-(4-fluorophenyl)-2-methyl-3-(trifluoromethoxy)pentyl]oxamide (PubChem CID 164750321) has the molecular formula C21H24F4N4O3 and a molecular weight of 456.44 g/mol. Its IUPAC name is N'-(6-amino-5-methyl-3-pyridinyl)-N-[(2S,3R)-5-(4-fluorophenyl)-2-methyl-3-(trifluoromethoxy)pentyl]oxamide.

Molecular Properties

Compound NameN'-(6-amino-5-methyl-3-pyridinyl)-N-[(2S,3R)-5-(4-fluorophenyl)-2-methyl-3-(trifluoromethoxy)pentyl]oxamide
PubChem CID164750321
Molecular FormulaC21H24F4N4O3
Molecular Weight456.44 g/mol
Exact Mass456.18
IUPAC NameN'-(6-amino-5-methyl-3-pyridinyl)-N-[(2S,3R)-5-(4-fluorophenyl)-2-methyl-3-(trifluoromethoxy)pentyl]oxamide
SMILESCc1cc(NC(=O)C(=O)NC[C@H](C)[C@@H](CCc2ccc(F)cc2)OC(F)(F)F)cnc1N
InChIInChI=1S/C21H24F4N4O3/c1-12-9-16(11-27-18(12)26)29-20(31)19(30)28-10-13(2)17(32-21(23,24)25)8-5-14-3-6-15(22)7-4-14/h3-4,6-7,9,11,13,17H,5,8,10H2,1-2H3,(H2,26,27)(H,28,30)(H,29,31)/t13-,17+/m0/s1
InChIKeyHCVRBQWAOSVBAR-SUMWQHHRSA-N
XLogP3.34
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-phenylpiperidin-1-yl]-2-oxoacetamide
CID 164750419
US10617676, Example 442
CID 134494090
N-(6-amino-5-methyl-3-pyridinyl)-2-[(2S,5R)-2-(4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetamide
CID 169115381
N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-[4-(difluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide
CID 164752642
US10617676, Example 610
CID 134493877
N-[2-(4-fluorophenyl)ethyl]-4-(3-methoxypropyl)-3-oxopyrido[2,3-b]pyrazine-2-carboxamide
CID 134798270
N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(methylamino)pyrimidine-2-carboxamide
CID 90414947
(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide
CID 44468785
N-butyl-2-[1-ethyl-6-(3-fluorophenyl)-2-oxoimidazo[4,5-b]pyridin-3-yl]acetamide
CID 44621164
(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]-3-methyl-2-(methylamino)pentanamide
CID 67029392
(2R)-2-amino-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methylpentanamide
CID 67029419
(2S)-2-amino-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methylpentanamide
CID 67029449

Frequently Asked Questions

What is the IUPAC name of N'-(6-amino-5-methyl-3-pyridinyl)-N-[(2S,3R)-5-(4-fluorophenyl)-2-methyl-3-(trifluoromethoxy)pentyl]oxamide?
The IUPAC name of N'-(6-amino-5-methyl-3-pyridinyl)-N-[(2S,3R)-5-(4-fluorophenyl)-2-methyl-3-(trifluoromethoxy)pentyl]oxamide (CID 164750321) is N'-(6-amino-5-methyl-3-pyridinyl)-N-[(2S,3R)-5-(4-fluorophenyl)-2-methyl-3-(trifluoromethoxy)pentyl]oxamide.
What is the SMILES notation for N'-(6-amino-5-methyl-3-pyridinyl)-N-[(2S,3R)-5-(4-fluorophenyl)-2-methyl-3-(trifluoromethoxy)pentyl]oxamide?
The canonical SMILES for N'-(6-amino-5-methyl-3-pyridinyl)-N-[(2S,3R)-5-(4-fluorophenyl)-2-methyl-3-(trifluoromethoxy)pentyl]oxamide is Cc1cc(NC(=O)C(=O)NC[C@H](C)[C@@H](CCc2ccc(F)cc2)OC(F)(F)F)cnc1N.
What is the InChIKey of N'-(6-amino-5-methyl-3-pyridinyl)-N-[(2S,3R)-5-(4-fluorophenyl)-2-methyl-3-(trifluoromethoxy)pentyl]oxamide?
The InChIKey is HCVRBQWAOSVBAR-SUMWQHHRSA-N. The full InChI is InChI=1S/C21H24F4N4O3/c1-12-9-16(11-27-18(12)26)29-20(31)19(30)28-10-13(2)17(32-21(23,24)25)8-5-14-3-6-15(22)7-4-14/h3-4,6-7,9,11,13,17H,5,8,10H2,1-2H3,(H2,26,27)(H,28,30)(H,29,31)/t13-,17+/m0/s1.
What are the key properties of N'-(6-amino-5-methyl-3-pyridinyl)-N-[(2S,3R)-5-(4-fluorophenyl)-2-methyl-3-(trifluoromethoxy)pentyl]oxamide?
N'-(6-amino-5-methyl-3-pyridinyl)-N-[(2S,3R)-5-(4-fluorophenyl)-2-methyl-3-(trifluoromethoxy)pentyl]oxamide has a molecular weight of 456.44 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(6-amino-5-methyl-3-pyridinyl)-N-[(2S,3R)-5-(4-fluorophenyl)-2-methyl-3-(trifluoromethoxy)pentyl]oxamide is sourced from PubChem (CID 164750321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).